For BMRB entry 18099: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 118.963 -1.910 RESID 9 (S): C 174.637 174.637 175.464 -0.827 RESID 9 (S): CA 57.078 57.078 57.425 -0.346 RESID 9 (S): CB 64.513 64.513 65.169 -0.656 RESID 9 (S): H 7.690 7.690 8.044 -0.354 RESID 10 (K): C 178.968 178.968 178.116 0.852 RESID 10 (K): CA 59.051 59.051 58.123 0.928 RESID 10 (K): CB 31.337 31.337 31.995 -0.658 RESID 11 (E): N 120.114 120.114 119.646 0.468 RESID 11 (E): C 178.968 178.968 178.639 0.329 RESID 11 (E): CA 59.607 59.607 58.699 0.908 RESID 11 (E): CB 27.967 27.967 28.682 -0.715 RESID 11 (E): H 8.720 8.720 7.934 0.786 RESID 12 (L): N 122.738 122.738 121.215 1.523 RESID 12 (L): C 178.749 178.749 179.004 -0.255 RESID 12 (L): CA 57.025 57.025 57.417 -0.392 RESID 12 (L): CB 41.114 41.114 41.719 -0.605 RESID 12 (L): H 7.613 7.613 7.872 -0.259 RESID 13 (L): N 118.510 118.510 119.249 -0.739 RESID 13 (L): C 178.788 178.788 177.728 1.060 RESID 13 (L): CA 57.670 57.670 57.829 -0.159 RESID 13 (L): CB 41.049 41.049 41.328 -0.279 RESID 13 (L): H 8.252 8.252 7.507 0.745 RESID 14 (A): N 119.968 119.968 120.318 -0.350 RESID 14 (A): C 180.023 180.023 179.449 0.574 RESID 14 (A): CA 54.542 54.542 54.792 -0.250 RESID 14 (A): CB 17.430 17.430 17.817 -0.387 RESID 14 (A): H 7.664 7.664 7.740 -0.076 RESID 15 (E): N 119.239 119.239 118.796 0.443 RESID 15 (E): C 179.326 179.326 178.380 0.946 RESID 15 (E): CA 58.639 58.639 58.771 -0.132 RESID 15 (E): CB 28.443 28.443 29.465 -1.022 RESID 15 (E): H 7.501 7.501 7.464 0.037 RESID 16 (Y): N 117.053 117.053 117.921 -0.868 RESID 16 (Y): C 178.868 178.868 178.154 0.714 RESID 16 (Y): CA 60.037 60.037 60.846 -0.809 RESID 16 (Y): CB 37.352 37.352 38.354 -1.002 RESID 16 (Y): H 8.156 8.156 7.408 0.748 RESID 17 (Q): N 121.718 121.718 118.500 3.218 RESID 17 (Q): C 176.938 176.938 177.476 -0.538 RESID 17 (Q): CA 58.531 58.531 58.172 0.359 RESID 17 (Q): CB 28.512 28.512 28.326 0.186 RESID 17 (Q): H 8.287 8.287 7.654 0.633 RESID 18 (D): N 117.636 117.636 120.405 -2.769 RESID 18 (D): C 177.336 177.336 177.021 0.315 RESID 18 (D): CA 55.593 55.593 56.643 -1.050 RESID 18 (D): CB 40.563 40.563 40.861 -0.298 RESID 18 (D): H 7.448 7.448 7.586 -0.138 RESID 19 (L): N 117.782 117.782 119.772 -1.990 RESID 19 (L): C 176.938 176.938 176.522 0.416 RESID 19 (L): CA 55.538 55.538 54.723 0.815 RESID 19 (L): CB 42.930 42.930 42.116 0.814 RESID 19 (L): H 7.444 7.444 8.533 -1.089 RESID 20 (T): N 109.763 109.763 114.594 -4.831 RESID 20 (T): C 173.096 173.096 175.452 -2.356 RESID 20 (T): CA 60.145 60.145 62.669 -2.524 RESID 20 (T): CB 71.461 71.461 70.654 0.807 RESID 20 (T): H 7.348 7.348 8.036 -0.688 RESID 21 (F): N 117.490 117.490 121.652 -4.162 RESID 21 (F): C 175.465 175.465 175.296 0.169 RESID 21 (F): CA 56.810 56.810 57.934 -1.123 RESID 21 (F): CB 37.305 37.305 40.057 -2.752 RESID 21 (F): H 7.686 7.686 7.765 -0.079 RESID 22 (L): N 120.260 120.260 120.812 -0.552 RESID 22 (L): C 177.017 177.017 177.075 -0.058 RESID 22 (L): CA 54.012 54.012 53.953 0.059 RESID 22 (L): CB 43.157 43.157 40.983 2.174 RESID 22 (L): H 7.350 7.350 7.764 -0.414 RESID 23 (T): N 111.076 111.076 118.487 -7.411 RESID 23 (T): C 176.002 176.002 174.829 1.173 RESID 23 (T): CA 60.468 60.468 62.179 -1.711 RESID 23 (T): CB 71.212 71.212 69.946 1.266 RESID 23 (T): H 8.666 8.666 8.292 0.374 RESID 24 (K): N 120.260 120.260 118.744 1.516 RESID 24 (K): C 178.231 178.231 178.632 -0.401 RESID 24 (K): CA 60.549 60.549 57.427 3.122 RESID 24 (K): CB 31.418 31.418 33.547 -2.129 RESID 24 (K): H 8.598 8.598 8.263 0.335 RESID 25 (Q): N 116.324 116.324 121.433 -5.109 RESID 25 (Q): C 179.047 179.047 178.061 0.986 RESID 25 (Q): CA 58.961 58.961 59.281 -0.320 RESID 25 (Q): CB 27.273 27.273 28.643 -1.371 RESID 25 (Q): H 8.390 8.390 8.550 -0.160 RESID 26 (E): N 119.677 119.677 119.995 -0.318 RESID 26 (E): C 179.804 179.804 179.483 0.321 RESID 26 (E): CA 59.069 59.069 59.433 -0.364 RESID 26 (E): CB 30.325 30.325 29.541 0.784 RESID 26 (E): H 7.644 7.644 7.960 -0.316 RESID 27 (I): N 123.613 123.613 119.279 4.334 RESID 27 (I): C 177.634 177.634 178.300 -0.666 RESID 27 (I): CA 65.309 65.309 62.915 2.394 RESID 27 (I): CB 37.072 37.072 36.762 0.310 RESID 27 (I): H 8.344 8.344 7.567 0.777 RESID 28 (L): N 120.697 120.697 122.595 -1.898 RESID 28 (L): C 180.620 180.620 178.812 1.808 RESID 28 (L): CA 58.101 58.101 58.178 -0.077 RESID 28 (L): CB 40.746 40.746 41.696 -0.950 RESID 28 (L): H 8.046 8.046 8.255 -0.209 RESID 29 (L): N 121.426 121.426 120.106 1.320 RESID 29 (L): C 178.968 178.968 178.491 0.477 RESID 29 (L): CA 57.670 57.670 57.639 0.031 RESID 29 (L): CB 40.573 40.573 41.332 -0.759 RESID 29 (L): H 7.998 7.998 8.364 -0.366 RESID 30 (A): N 122.447 122.447 121.250 1.197 RESID 30 (A): C 179.804 179.804 179.383 0.421 RESID 30 (A): CA 55.196 55.196 55.279 -0.083 RESID 30 (A): CB 18.104 18.104 18.087 0.017 RESID 30 (A): H 8.380 8.380 8.306 0.074 RESID 31 (H): N 118.656 118.656 119.367 -0.711 RESID 31 (H): C 177.475 177.475 177.293 0.182 RESID 31 (H): CA 61.759 61.759 59.938 1.821 RESID 31 (H): CB 30.619 30.619 30.118 0.501 RESID 31 (H): H 8.760 8.760 8.416 0.344 RESID 32 (R): N 121.135 121.135 118.690 2.445 RESID 32 (R): C 179.366 179.366 178.576 0.790 RESID 32 (R): CA 59.607 59.607 59.304 0.303 RESID 32 (R): CB 28.965 28.965 30.017 -1.052 RESID 32 (R): H 7.926 7.926 7.692 0.234 RESID 33 (R): N 118.219 118.219 118.647 -0.428 RESID 33 (R): C 178.669 178.669 178.998 -0.329 RESID 33 (R): CA 59.148 59.148 59.243 -0.095 RESID 33 (R): CB 29.158 29.158 29.971 -0.813 RESID 33 (R): H 8.302 8.302 7.510 0.792 RESID 34 (F): N 120.989 120.989 117.484 3.505 RESID 34 (F): C 177.435 177.435 177.488 -0.053 RESID 34 (F): CA 61.221 61.221 60.169 1.052 RESID 34 (F): CB 39.549 39.549 38.349 1.200 RESID 34 (F): H 8.675 8.675 8.224 0.451 RESID 35 (C): N 114.283 114.283 118.780 -4.497 RESID 35 (C): C 176.958 176.958 176.842 0.116 RESID 35 (C): CA 63.803 63.803 61.437 2.366 RESID 35 (C): CB 26.616 26.616 26.415 0.201 RESID 35 (C): H 8.147 8.147 7.771 0.376 RESID 36 (E): N 116.615 116.615 119.686 -3.071 RESID 36 (E): C 177.276 177.276 177.679 -0.403 RESID 36 (E): CA 57.886 57.886 58.746 -0.860 RESID 36 (E): CB 28.634 28.634 29.394 -0.760 RESID 36 (E): H 7.237 7.237 7.549 -0.312 RESID 37 (L): N 116.615 116.615 117.112 -0.497 RESID 37 (L): C 176.778 176.778 177.253 -0.475 RESID 37 (L): CA 54.120 54.120 55.874 -1.754 RESID 37 (L): CB 40.759 40.759 42.186 -1.427 RESID 37 (L): H 7.188 7.188 7.328 -0.140 RESID 38 (L): N 119.531 119.531 119.215 0.316 RESID 38 (L): C 174.848 174.848 174.336 0.512 RESID 38 (L): CA 51.753 51.753 51.485 0.268 RESID 38 (L): CB 40.718 40.718 42.641 -1.923 RESID 38 (L): H 7.060 7.060 7.271 -0.211 RESID 40 (Q): C 177.754 177.754 178.271 -0.517 RESID 40 (Q): CA 59.266 59.266 58.972 0.294 RESID 40 (Q): CB 27.840 27.840 28.297 -0.456 RESID 41 (E): N 117.053 117.053 117.745 -0.692 RESID 41 (E): C 177.276 177.276 177.762 -0.486 RESID 41 (E): CA 58.208 58.208 58.234 -0.026 RESID 41 (E): CB 27.906 27.906 29.299 -1.393 RESID 41 (E): H 9.287 9.287 8.556 0.731 RESID 42 (Q): N 119.094 119.094 117.654 1.440 RESID 42 (Q): C 174.171 174.171 175.896 -1.725 RESID 42 (Q): CA 54.765 54.765 55.223 -0.458 RESID 42 (Q): CB 29.269 29.269 28.435 0.834 RESID 42 (Q): H 8.006 8.006 7.607 0.399 RESID 43 (R): N 115.157 115.157 118.899 -3.742 RESID 43 (R): C 176.221 176.221 176.326 -0.105 RESID 43 (R): CA 57.132 57.132 57.099 0.033 RESID 43 (R): CB 29.178 29.178 30.501 -1.323 RESID 43 (R): H 7.039 7.039 7.516 -0.477 RESID 44 (S): N 114.720 114.720 115.697 -0.977 RESID 44 (S): C 175.505 175.505 175.940 -0.435 RESID 44 (S): CA 57.532 57.532 58.785 -1.253 RESID 44 (S): CB 63.911 63.911 63.784 0.127 RESID 44 (S): H 7.641 7.641 7.921 -0.280 RESID 45 (V): C 178.271 178.271 177.617 0.654 RESID 45 (V): CA 67.336 67.336 65.340 1.996 RESID 45 (V): CB 30.411 30.411 31.877 -1.466 RESID 46 (E): N 118.365 118.365 119.373 -1.008 RESID 46 (E): C 179.187 179.187 177.461 1.726 RESID 46 (E): CA 59.715 59.715 59.010 0.705 RESID 46 (E): CB 28.212 28.212 29.189 -0.977 RESID 46 (E): H 8.862 8.862 8.650 0.212 RESID 47 (S): N 114.137 114.137 113.700 0.437 RESID 47 (S): C 178.251 178.251 175.745 2.506 RESID 47 (S): CA 61.113 61.113 60.822 0.291 RESID 47 (S): CB 62.543 62.543 64.056 -1.513 RESID 47 (S): H 7.588 7.588 7.585 0.003 RESID 48 (S): N 121.280 121.280 119.328 1.952 RESID 48 (S): C 176.102 176.102 175.780 0.322 RESID 48 (S): CA 61.544 61.544 61.683 -0.139 RESID 48 (S): CB 63.348 63.348 63.528 -0.180 RESID 48 (S): H 8.785 8.785 7.917 0.868 RESID 49 (L): N 120.551 120.551 120.232 0.319 RESID 49 (L): C 177.555 177.555 178.629 -1.074 RESID 49 (L): CA 56.164 56.164 56.387 -0.223 RESID 49 (L): CB 40.180 40.180 42.338 -2.158 RESID 49 (L): H 7.216 7.216 8.263 -1.047 RESID 50 (R): N 116.469 116.469 117.757 -1.288 RESID 50 (R): C 175.942 175.942 175.900 0.042 RESID 50 (R): CA 54.765 54.765 56.412 -1.647 RESID 50 (R): CB 30.681 30.681 31.435 -0.754 RESID 50 (R): H 7.394 7.394 8.142 -0.748 RESID 51 (A): N 123.904 123.904 121.422 2.482 RESID 51 (A): C 176.778 176.778 175.888 0.890 RESID 51 (A): CA 52.291 52.291 51.144 1.147 RESID 51 (A): CB 21.048 21.048 21.024 0.024 RESID 51 (A): H 7.263 7.263 7.645 -0.382 RESID 52 (Q): N 118.073 118.073 119.461 -1.388 RESID 52 (Q): C 175.524 175.524 175.527 -0.003 RESID 52 (Q): CA 53.797 53.797 55.145 -1.348 RESID 52 (Q): CB 30.216 30.216 30.255 -0.039 RESID 52 (Q): H 8.283 8.283 8.381 -0.098 RESID 53 (V): N 124.925 124.925 121.136 3.789 RESID 53 (V): C 173.753 173.753 173.954 -0.201 RESID 53 (V): CA 58.854 58.854 58.857 -0.003 RESID 53 (V): CB 33.022 33.022 32.516 0.506 RESID 53 (V): H 9.093 9.093 8.143 0.950 RESID 54 (P): C 178.132 178.132 177.260 0.872 RESID 54 (P): CA 62.171 62.171 63.332 -1.161 RESID 54 (P): CB 32.256 32.256 32.294 -0.038 RESID 55 (F): N 120.406 120.406 122.452 -2.046 RESID 55 (F): C 177.236 177.236 176.995 0.241 RESID 55 (F): CA 57.886 57.886 62.359 -4.473 RESID 55 (F): CB 36.267 36.267 39.580 -3.313 RESID 55 (F): H 7.897 7.897 9.038 -1.141 RESID 56 (E): N 117.636 117.636 117.721 -0.085 RESID 56 (E): C 178.410 178.410 178.236 0.174 RESID 56 (E): CA 60.145 60.145 59.691 0.454 RESID 56 (E): CB 28.377 28.377 28.284 0.093 RESID 56 (E): H 9.202 9.202 8.678 0.524 RESID 57 (Q): N 114.429 114.429 117.188 -2.759 RESID 57 (Q): C 178.012 178.012 178.005 0.007 RESID 57 (Q): CA 57.347 57.347 58.685 -1.338 RESID 57 (Q): CB 29.353 29.353 28.184 1.169 RESID 57 (Q): H 7.332 7.332 8.432 -1.100 RESID 58 (I): N 120.989 120.989 118.158 2.831 RESID 58 (I): C 177.236 177.236 178.559 -1.323 RESID 58 (I): CA 60.791 60.791 62.177 -1.386 RESID 58 (I): CB 35.292 35.292 36.185 -0.894 RESID 58 (I): H 7.375 7.375 7.534 -0.159 RESID 59 (L): N 116.469 116.469 117.454 -0.985 RESID 59 (L): C 176.360 176.360 176.839 -0.479 RESID 59 (L): CA 56.379 56.379 56.615 -0.236 RESID 59 (L): CB 40.675 40.675 41.521 -0.846 RESID 59 (L): H 8.144 8.144 7.270 0.874 RESID 60 (S): N 110.347 110.347 113.626 -3.279 RESID 60 (S): C 174.708 174.708 174.565 0.143 RESID 60 (S): CA 58.316 58.316 59.943 -1.627 RESID 60 (S): CB 64.074 64.074 62.974 1.100 RESID 60 (S): H 7.038 7.038 7.437 -0.399 RESID 61 (L): N 124.633 124.633 122.471 2.162 RESID 61 (L): C 176.599 176.599 174.353 2.246 RESID 61 (L): CA 53.689 53.689 52.244 1.445 RESID 61 (L): CB 39.403 39.403 42.195 -2.792 RESID 61 (L): H 7.674 7.674 7.396 0.278 RESID 62 (P): C 178.457 178.457 178.254 0.203 RESID 62 (P): CA 65.328 65.328 64.641 0.688 RESID 62 (P): CB 30.910 30.910 31.787 -0.877 RESID 63 (E): N 117.198 117.198 119.156 -1.958 RESID 63 (E): C 176.280 176.280 179.194 -2.914 RESID 63 (E): CA 59.694 59.694 59.416 0.279 RESID 63 (E): CB 27.724 27.724 29.102 -1.378 RESID 63 (E): H 10.005 10.005 8.489 1.516 RESID 64 (L): N 115.595 115.595 118.888 -3.293 RESID 64 (L): C 178.197 178.197 178.999 -0.802 RESID 64 (L): CA 54.261 54.261 56.445 -2.184 RESID 64 (L): CB 43.794 43.794 41.585 2.209 RESID 64 (L): H 7.347 7.347 7.954 -0.607 RESID 65 (K): N 119.677 119.677 121.319 -1.642 RESID 65 (K): C 176.891 176.891 177.822 -0.931 RESID 65 (K): CA 59.957 59.957 58.967 0.990 RESID 65 (K): CB 31.530 31.530 32.396 -0.866 RESID 65 (K): H 7.841 7.841 7.404 0.437 RESID 66 (A): C 176.503 176.503 177.332 -0.829 RESID 66 (A): CA 50.826 50.826 53.403 -2.577 RESID 66 (A): CB 18.095 18.095 18.683 -0.588 RESID 67 (N): N 123.467 123.467 117.841 5.626 RESID 67 (N): C 175.955 175.955 174.140 1.815 RESID 67 (N): CA 50.930 50.930 49.823 1.107 RESID 67 (N): CB 40.190 40.190 37.858 2.333 RESID 67 (N): H 7.847 7.847 7.361 0.486 RESID 68 (P): C 176.918 176.918 174.897 2.021 RESID 68 (P): CA 63.893 63.893 63.791 0.102 RESID 68 (P): CB 31.352 31.352 31.288 0.064 RESID 69 (F): N 116.178 116.178 112.964 3.214 RESID 69 (F): C 176.977 176.977 175.697 1.280 RESID 69 (F): CA 56.917 56.917 55.719 1.198 RESID 69 (F): CB 38.077 38.077 38.071 0.007 RESID 69 (F): H 9.006 9.006 7.292 1.714 RESID 70 (K): N 119.385 119.385 122.164 -2.779 RESID 70 (K): C 175.982 175.982 177.858 -1.876 RESID 70 (K): CA 60.468 60.468 59.992 0.476 RESID 70 (K): CB 31.026 31.026 32.042 -1.016 RESID 70 (K): H 7.693 7.693 8.017 -0.324 RESID 71 (E): N 120.406 120.406 119.641 0.765 RESID 71 (E): C 179.007 179.007 179.078 -0.071 RESID 71 (E): CA 60.576 60.576 59.427 1.149 RESID 71 (E): CB 28.082 28.082 29.279 -1.197 RESID 71 (E): H 8.549 8.549 8.757 -0.208 RESID 72 (R): N 119.677 119.677 119.756 -0.079 RESID 72 (R): C 178.112 178.112 178.945 -0.833 RESID 72 (R): CA 56.487 56.487 59.213 -2.726 RESID 72 (R): CB 28.707 28.707 30.364 -1.657 RESID 72 (R): H 7.495 7.495 7.479 0.016 RESID 73 (I): N 119.094 119.094 120.951 -1.857 RESID 73 (I): C 177.276 177.276 177.695 -0.419 RESID 73 (I): CA 66.063 66.063 65.602 0.461 RESID 73 (I): CB 37.229 37.229 37.860 -0.631 RESID 73 (I): H 8.535 8.535 8.604 -0.069 RESID 74 (C): N 115.157 115.157 117.311 -2.154 RESID 74 (C): C 174.848 174.848 177.035 -2.187 RESID 74 (C): CA 65.094 65.094 62.519 2.575 RESID 74 (C): CB 24.567 24.567 26.596 -2.029 RESID 74 (C): H 7.235 7.235 7.882 -0.647 RESID 75 (R): N 115.886 115.886 121.468 -5.582 RESID 75 (R): C 178.470 178.470 178.045 0.425 RESID 75 (R): CA 59.499 59.499 59.621 -0.122 RESID 75 (R): CB 29.299 29.299 30.027 -0.729 RESID 75 (R): H 7.136 7.136 7.883 -0.747 RESID 76 (V): N 117.198 117.198 117.877 -0.679 RESID 76 (V): C 177.236 177.236 177.556 -0.320 RESID 76 (V): CA 64.987 64.987 65.713 -0.726 RESID 76 (V): CB 30.847 30.847 31.764 -0.917 RESID 76 (V): H 8.043 8.043 7.993 0.050 RESID 77 (F): N 115.595 115.595 118.456 -2.861 RESID 77 (F): C 175.007 175.007 176.243 -1.236 RESID 77 (F): CA 60.468 60.468 59.950 0.518 RESID 77 (F): CB 38.786 38.786 40.060 -1.274 RESID 77 (F): H 7.436 7.436 8.021 -0.585 RESID 78 (S): N 112.533 112.533 113.700 -1.167 RESID 78 (S): C 177.156 177.156 173.753 3.403 RESID 78 (S): CA 58.639 58.639 58.266 0.373 RESID 78 (S): CB 64.208 64.208 65.044 -0.836 RESID 78 (S): H 7.156 7.156 8.229 -1.073 RESID 79 (T): N 120.551 120.551 115.509 5.042 RESID 79 (T): C 175.763 175.763 173.461 2.302 RESID 79 (T): CA 61.328 61.328 61.412 -0.084 RESID 79 (T): CB 68.647 68.647 71.082 -2.435 RESID 79 (T): H 9.267 9.267 8.292 0.975 RESID 80 (S): N 121.280 121.280 121.256 0.024 RESID 80 (S): C 175.743 175.743 172.984 2.759 RESID 80 (S): CA 56.164 56.164 56.243 -0.079 RESID 80 (S): CB 63.221 63.221 63.300 -0.079 RESID 80 (S): H 8.120 8.120 8.030 0.090 RESID 81 (P): C 177.654 177.654 176.513 1.141 RESID 81 (P): CA 65.399 65.399 64.215 1.184 RESID 81 (P): CB 31.382 31.382 32.037 -0.655 RESID 82 (A): N 117.927 117.927 119.836 -1.909 RESID 82 (A): C 177.077 177.077 176.494 0.583 RESID 82 (A): CA 51.430 51.430 51.333 0.097 RESID 82 (A): CB 18.023 18.023 19.563 -1.540 RESID 82 (A): H 7.961 7.961 8.108 -0.147 RESID 83 (K): N 115.449 115.449 114.691 0.758 RESID 83 (K): C 175.206 175.206 175.153 0.053 RESID 83 (K): CA 55.841 55.841 56.805 -0.964 RESID 83 (K): CB 29.460 29.460 30.875 -1.415 RESID 83 (K): H 7.984 7.984 8.109 -0.125 RESID 84 (D): N 112.242 112.242 113.795 -1.553 RESID 84 (D): C 175.823 175.823 175.559 0.264 RESID 84 (D): CA 52.291 52.291 54.029 -1.738 RESID 84 (D): CB 40.596 40.596 40.924 -0.328 RESID 84 (D): H 7.670 7.670 8.273 -0.603 RESID 85 (S): N 113.554 113.554 113.329 0.225 RESID 85 (S): C 172.897 172.897 173.052 -0.155 RESID 85 (S): CA 57.132 57.132 57.081 0.051 RESID 85 (S): CB 65.347 65.347 66.213 -0.866 RESID 85 (S): H 7.271 7.271 7.412 -0.141 RESID 86 (L): N 121.426 121.426 120.878 0.548 RESID 86 (L): C 176.400 176.400 175.711 0.689 RESID 86 (L): CA 54.550 54.550 54.126 0.424 RESID 86 (L): CB 44.020 44.020 45.812 -1.792 RESID 86 (L): H 9.179 9.179 8.086 1.093 RESID 87 (S): N 117.927 117.927 117.261 0.666 RESID 87 (S): C 174.808 174.808 175.517 -0.709 RESID 87 (S): CA 56.056 56.056 56.209 -0.153 RESID 87 (S): CB 65.644 65.644 64.804 0.840 RESID 87 (S): H 8.305 8.305 8.812 -0.507 RESID 88 (F): N 122.592 122.592 125.267 -2.675 RESID 88 (F): C 176.798 176.798 176.760 0.038 RESID 88 (F): CA 60.468 60.468 59.013 1.455 RESID 88 (F): CB 37.160 37.160 37.805 -0.645 RESID 88 (F): H 9.850 9.850 9.047 0.803 RESID 89 (E): N 117.782 117.782 120.834 -3.052 RESID 89 (E): C 178.490 178.490 178.428 0.062 RESID 89 (E): CA 60.145 60.145 59.412 0.733 RESID 89 (E): CB 28.048 28.048 28.568 -0.520 RESID 89 (E): H 8.233 8.233 6.953 1.280 RESID 90 (D): N 121.572 121.572 119.787 1.785 RESID 90 (D): C 177.714 177.714 178.863 -1.149 RESID 90 (D): CA 57.025 57.025 57.205 -0.180 RESID 90 (D): CB 41.699 41.699 40.489 1.210 RESID 90 (D): H 7.691 7.691 8.032 -0.341 RESID 91 (F): N 121.135 121.135 120.801 0.334 RESID 91 (F): C 176.460 176.460 177.451 -0.991 RESID 91 (F): CA 60.037 60.037 61.582 -1.545 RESID 91 (F): CB 39.201 39.201 39.298 -0.097 RESID 91 (F): H 8.214 8.214 7.906 0.308 RESID 92 (L): N 118.365 118.365 119.789 -1.424 RESID 92 (L): C 179.187 179.187 178.300 0.887 RESID 92 (L): CA 57.132 57.132 57.881 -0.749 RESID 92 (L): CB 40.276 40.276 41.759 -1.483 RESID 92 (L): H 8.189 8.189 8.205 -0.016 RESID 93 (D): N 120.843 120.843 120.231 0.612 RESID 93 (D): C 177.336 177.336 179.043 -1.707 RESID 93 (D): CA 57.240 57.240 57.951 -0.711 RESID 93 (D): CB 39.864 39.864 40.738 -0.874 RESID 93 (D): H 7.640 7.640 8.416 -0.776 RESID 94 (L): N 122.447 122.447 120.925 1.522 RESID 94 (L): C 177.853 177.853 178.366 -0.513 RESID 94 (L): CA 57.563 57.563 57.615 -0.052 RESID 94 (L): CB 40.670 40.670 41.443 -0.773 RESID 94 (L): H 7.480 7.480 7.960 -0.480 RESID 95 (L): N 116.907 116.907 120.149 -3.242 RESID 95 (L): C 180.923 180.923 178.775 2.148 RESID 95 (L): CA 57.240 57.240 57.820 -0.580 RESID 95 (L): CB 40.328 40.328 41.359 -1.031 RESID 95 (L): H 7.892 7.892 7.452 0.440 RESID 96 (S): N 116.032 116.032 114.543 1.489 RESID 96 (S): C 176.343 176.343 177.080 -0.737 RESID 96 (S): H 8.410 8.410 8.037 0.373 RESID 97 (V): N 119.385 119.385 121.383 -1.998 RESID 97 (V): C 176.280 176.280 177.461 -1.181 RESID 97 (V): CA 65.026 65.026 65.996 -0.970 RESID 97 (V): CB 30.051 30.051 31.692 -1.641 RESID 97 (V): H 7.255 7.255 8.111 -0.856 RESID 98 (F): N 116.761 116.761 118.064 -1.303 RESID 98 (F): C 176.206 176.206 176.395 -0.189 RESID 98 (F): CA 60.197 60.197 59.141 1.056 RESID 98 (F): CB 38.894 38.894 39.078 -0.184 RESID 98 (F): H 7.151 7.151 8.088 -0.937 RESID 99 (S): N 115.449 115.449 115.402 0.047 RESID 99 (S): C 177.006 177.006 175.225 1.781 RESID 99 (S): CA 58.486 58.486 60.881 -2.395 RESID 99 (S): CB 63.834 63.834 64.244 -0.410 RESID 99 (S): H 7.270 7.270 7.692 -0.422 RESID 100 (D): C 177.042 177.042 177.330 -0.288 RESID 100 (D): CA 56.179 56.179 55.306 0.873 RESID 100 (D): CB 40.236 40.236 42.540 -2.304 RESID 101 (T): N 111.076 111.076 116.337 -5.261 RESID 101 (T): C 174.909 174.909 175.256 -0.347 RESID 101 (T): CA 62.052 62.052 64.646 -2.594 RESID 101 (T): CB 68.486 68.486 68.912 -0.426 RESID 101 (T): H 8.147 8.147 7.915 0.232 RESID 102 (A): N 124.196 124.196 124.992 -0.796 RESID 102 (A): C 176.760 176.760 176.722 0.038 RESID 102 (A): CA 51.503 51.503 51.881 -0.378 RESID 102 (A): CB 18.292 18.292 17.614 0.678 RESID 102 (A): H 6.801 6.801 7.335 -0.534 RESID 103 (T): N 111.513 111.513 116.690 -5.177 RESID 103 (T): C 173.925 173.925 174.305 -0.380 RESID 103 (T): CA 59.311 59.311 59.318 -0.007 RESID 103 (T): CB 67.581 67.581 68.795 -1.214 RESID 103 (T): H 6.254 6.254 7.710 -1.456 RESID 104 (P): C 178.402 178.402 178.502 -0.100 RESID 104 (P): CA 65.134 65.134 66.360 -1.226 RESID 104 (P): CB 30.549 30.549 31.621 -1.072 RESID 105 (D): N 116.469 116.469 116.160 0.309 RESID 105 (D): C 178.059 178.059 178.483 -0.424 RESID 105 (D): CA 56.868 56.868 57.073 -0.205 RESID 105 (D): CB 39.346 39.346 40.288 -0.942 RESID 105 (D): H 8.341 8.341 8.594 -0.253 RESID 106 (I): N 122.738 122.738 119.429 3.309 RESID 106 (I): C 178.111 178.111 178.248 -0.137 RESID 106 (I): CA 63.250 63.250 62.028 1.222 RESID 106 (I): CB 36.749 36.749 36.452 0.297 RESID 106 (I): H 7.443 7.443 7.535 -0.092 RESID 107 (K): N 119.677 119.677 122.127 -2.450 RESID 107 (K): C 178.667 178.667 178.925 -0.258 RESID 107 (K): CA 60.053 60.053 60.794 -0.741 RESID 107 (K): CB 33.061 33.061 32.600 0.461 RESID 107 (K): H 7.599 7.599 8.762 -1.163 RESID 108 (S): N 113.117 113.117 115.633 -2.516 RESID 108 (S): C 175.513 175.513 176.793 -1.280 RESID 108 (S): CA 61.857 61.857 61.970 -0.113 RESID 108 (S): CB 63.068 63.068 62.196 0.872 RESID 108 (S): H 8.470 8.470 8.054 0.416 RESID 109 (H): N 123.175 123.175 123.782 -0.607 RESID 109 (H): C 178.143 178.143 177.745 0.398 RESID 109 (H): CA 59.272 59.272 60.417 -1.145 RESID 109 (H): CB 29.880 29.880 30.085 -0.205 RESID 109 (H): H 7.991 7.991 7.727 0.264 RESID 110 (Y): N 115.595 115.595 118.231 -2.636 RESID 110 (Y): C 177.946 177.946 177.924 0.022 RESID 110 (Y): CA 63.475 63.475 60.906 2.569 RESID 110 (Y): CB 37.757 37.757 37.888 -0.131 RESID 110 (Y): H 8.060 8.060 8.604 -0.544 RESID 111 (A): N 122.009 122.009 122.722 -0.713 RESID 111 (A): C 175.937 175.937 179.198 -3.261 RESID 111 (A): CA 55.194 55.194 55.162 0.032 RESID 111 (A): CB 17.798 17.798 17.921 -0.123 RESID 111 (A): H 8.293 8.293 8.527 -0.234 RESID 112 (F): N 116.615 116.615 119.903 -3.288 RESID 112 (F): C 175.710 175.710 177.454 -1.744 RESID 112 (F): CA 61.706 61.706 61.168 0.538 RESID 112 (F): CB 38.140 38.140 38.725 -0.585 RESID 112 (F): H 7.589 7.589 8.040 -0.451 RESID 113 (R): N 113.262 113.262 118.678 -5.416 RESID 113 (R): C 179.471 179.471 178.457 1.014 RESID 113 (R): CA 58.196 58.196 59.362 -1.166 RESID 113 (R): CB 28.974 28.974 30.023 -1.049 RESID 113 (R): H 7.090 7.090 7.586 -0.496 RESID 114 (I): N 120.843 120.843 118.990 1.853 RESID 114 (I): C 176.198 176.198 177.624 -1.426 RESID 114 (I): CA 64.422 64.422 64.194 0.228 RESID 114 (I): CB 35.688 35.688 38.205 -2.517 RESID 114 (I): H 7.703 7.703 8.042 -0.339 RESID 115 (F): N 117.636 117.636 117.651 -0.015 RESID 115 (F): C 173.157 173.157 176.277 -3.120 RESID 115 (F): CA 54.471 54.471 59.525 -5.054 RESID 115 (F): CB 35.927 35.927 38.732 -2.805 RESID 115 (F): H 7.185 7.185 8.564 -1.379 RESID 116 (D): N 118.365 118.365 119.038 -0.673 RESID 116 (D): C 176.437 176.437 177.757 -1.320 RESID 116 (D): CA 50.861 50.861 53.156 -2.295 RESID 116 (D): CB 37.014 37.014 39.636 -2.622 RESID 116 (D): H 6.856 6.856 7.415 -0.559 RESID 117 (F): N 121.864 121.864 128.312 -6.448 RESID 117 (F): C 176.620 176.620 175.677 0.943 RESID 117 (F): CA 62.410 62.410 60.833 1.577 RESID 117 (F): CB 39.254 39.254 39.189 0.065 RESID 117 (F): H 7.462 7.462 8.238 -0.776 RESID 118 (D): N 114.866 114.866 116.766 -1.900 RESID 118 (D): C 176.206 176.206 175.752 0.454 RESID 118 (D): CA 52.534 52.534 55.228 -2.694 RESID 118 (D): CB 39.212 39.212 40.476 -1.264 RESID 118 (D): H 8.048 8.048 8.153 -0.105 RESID 119 (D): N 116.761 116.761 116.223 0.538 RESID 119 (D): C 175.386 175.386 175.962 -0.576 RESID 119 (D): CA 56.364 56.364 55.636 0.728 RESID 119 (D): CB 40.075 40.075 39.410 0.665 RESID 119 (D): H 8.144 8.144 8.068 0.076 RESID 120 (D): N 119.094 119.094 117.448 1.646 RESID 120 (D): C 178.404 178.404 177.322 1.082 RESID 120 (D): CA 53.933 53.933 54.953 -1.020 RESID 120 (D): CB 40.928 40.928 41.912 -0.984 RESID 120 (D): H 8.124 8.124 8.561 -0.437 RESID 121 (G): N 115.303 115.303 108.323 6.980 RESID 121 (G): C 173.571 173.571 174.348 -0.777 RESID 121 (G): CA 45.172 45.172 45.206 -0.034 RESID 121 (G): H 10.971 10.971 8.867 2.104 RESID 122 (T): N 110.930 110.930 118.274 -7.344 RESID 122 (T): C 173.029 173.029 174.094 -1.065 RESID 122 (T): CA 59.944 59.944 62.806 -2.862 RESID 122 (T): CB 72.345 72.345 70.210 2.135 RESID 122 (T): H 7.728 7.728 8.245 -0.517 RESID 123 (L): N 125.508 125.508 123.477 2.031 RESID 123 (L): C 175.815 175.815 175.869 -0.054 RESID 123 (L): CA 53.373 53.373 53.255 0.118 RESID 123 (L): CB 39.905 39.905 44.209 -4.304 RESID 123 (L): H 9.627 9.627 8.207 1.420 RESID 124 (N): N 123.904 123.904 121.607 2.297 RESID 124 (N): CA 49.532 49.532 50.870 -1.339 RESID 124 (N): CB 39.315 39.315 40.182 -0.867 RESID 124 (N): H 8.700 8.700 8.169 0.531 RESID 125 (R): C 178.331 178.331 178.566 -0.235 RESID 125 (R): CA 60.901 60.901 60.514 0.387 RESID 125 (R): CB 29.268 29.268 30.046 -0.778 RESID 126 (E): N 120.114 120.114 119.417 0.697 RESID 126 (E): C 179.537 179.537 179.244 0.293 RESID 126 (E): CA 59.291 59.291 59.345 -0.054 RESID 126 (E): CB 27.994 27.994 29.367 -1.373 RESID 126 (E): H 7.679 7.679 8.475 -0.796 RESID 127 (D): N 122.009 122.009 121.623 0.386 RESID 127 (D): C 180.544 180.544 178.412 2.132 RESID 127 (D): CA 58.102 58.102 57.282 0.820 RESID 127 (D): CB 40.578 40.578 40.235 0.343 RESID 127 (D): H 8.242 8.242 9.187 -0.945 RESID 128 (L): C 178.251 178.251 178.638 -0.387 RESID 128 (L): CA 57.114 57.114 58.005 -0.891 RESID 128 (L): CB 41.148 41.148 41.586 -0.438 RESID 129 (S): N 116.324 116.324 113.270 3.054 RESID 129 (S): C 176.599 176.599 176.648 -0.049 RESID 129 (S): CA 61.113 61.113 60.843 0.270 RESID 129 (S): CB 62.531 62.531 62.322 0.208 RESID 129 (S): H 8.293 8.293 7.589 0.704 RESID 130 (R): N 122.155 122.155 121.913 0.242 RESID 130 (R): C 179.087 179.087 178.228 0.859 RESID 130 (R): CA 58.961 58.961 58.812 0.149 RESID 130 (R): CB 27.751 27.751 30.284 -2.533 RESID 130 (R): H 7.590 7.590 7.658 -0.068 RESID 131 (L): N 122.447 122.447 121.371 1.076 RESID 131 (L): C 178.570 178.570 178.561 0.009 RESID 131 (L): CA 58.854 58.854 57.980 0.874 RESID 131 (L): CB 41.661 41.661 41.705 -0.044 RESID 131 (L): H 8.307 8.307 7.742 0.565 RESID 132 (V): N 118.802 118.802 114.721 4.081 RESID 132 (V): C 178.948 178.948 177.157 1.791 RESID 132 (V): CA 66.493 66.493 66.485 0.008 RESID 132 (V): CB 30.693 30.693 31.663 -0.970 RESID 132 (V): H 8.438 8.438 7.810 0.628 RESID 133 (N): N 119.677 119.677 119.273 0.404 RESID 133 (N): C 177.953 177.953 177.631 0.322 RESID 133 (N): CA 55.949 55.949 55.886 0.063 RESID 133 (N): CB 37.883 37.883 38.014 -0.131 RESID 133 (N): H 8.057 8.057 7.605 0.452 RESID 134 (C): N 118.219 118.219 118.931 -0.712 RESID 134 (C): C 176.122 176.122 177.421 -1.299 RESID 134 (C): CA 62.189 62.189 63.980 -1.790 RESID 134 (C): CB 26.929 26.929 27.428 -0.499 RESID 134 (C): H 7.851 7.851 8.217 -0.366 RESID 135 (L): N 117.782 117.782 118.419 -0.637 RESID 135 (L): C 178.231 178.231 178.940 -0.709 RESID 135 (L): CA 56.164 56.164 57.189 -1.025 RESID 135 (L): CB 41.312 41.312 41.689 -0.377 RESID 135 (L): H 7.691 7.691 7.638 0.053 RESID 136 (T): N 109.763 109.763 113.914 -4.151 RESID 136 (T): C 175.724 175.724 175.332 0.392 RESID 136 (T): CA 62.297 62.297 65.408 -3.111 RESID 136 (T): CB 69.800 69.800 69.216 0.584 RESID 136 (T): H 7.785 7.785 7.782 0.003 RESID 137 (G): N 110.638 110.638 108.646 1.992 RESID 137 (G): C 174.231 174.231 172.377 1.854 RESID 137 (G): CA 45.190 45.190 44.884 0.306 RESID 137 (G): H 7.797 7.797 7.710 0.087 RESID 138 (E): N 120.260 120.260 122.559 -2.299 RESID 138 (E): C 177.043 177.043 177.685 -0.642 RESID 138 (E): CA 56.487 56.487 57.684 -1.197 RESID 138 (E): CB 29.716 29.716 29.980 -0.264 RESID 138 (E): H 8.239 8.239 7.712 0.527 RESID 139 (G): N 109.909 109.909 112.214 -2.305 RESID 139 (G): C 174.400 174.400 173.071 1.329 RESID 139 (G): CA 45.005 45.005 44.993 0.012 RESID 139 (G): H 8.221 8.221 8.819 -0.598 RESID 141 (D): C 176.480 176.480 176.721 -0.241 RESID 141 (D): CA 54.640 54.640 54.989 -0.349 RESID 141 (D): CB 40.384 40.384 40.986 -0.602 RESID 142 (T): N 112.242 112.242 113.024 -0.782 RESID 142 (T): C 174.251 174.251 174.837 -0.586 RESID 142 (T): CA 61.436 61.436 62.348 -0.912 RESID 142 (T): CB 69.364 69.364 69.261 0.103 RESID 142 (T): H 7.585 7.585 7.698 -0.113 RESID 143 (R): N 123.467 123.467 119.858 3.609 RESID 143 (R): C 176.360 176.360 175.277 1.083 RESID 143 (R): CA 55.734 55.734 57.156 -1.422 RESID 143 (R): CB 29.933 29.933 28.779 1.154 RESID 143 (R): H 7.833 7.833 8.468 -0.635 RESID 144 (L): N 124.342 124.342 122.616 1.726 RESID 144 (L): C 177.614 177.614 175.863 1.751 RESID 144 (L): CA 54.335 54.335 52.747 1.588 RESID 144 (L): CB 42.518 42.518 45.610 -3.092 RESID 144 (L): H 8.377 8.377 8.072 0.305 RESID 145 (S): N 119.385 119.385 117.705 1.680 RESID 145 (S): C 174.748 174.748 173.418 1.330 RESID 145 (S): CA 57.132 57.132 59.322 -2.190 RESID 145 (S): CB 64.882 64.882 63.451 1.431 RESID 145 (S): H 8.935 8.935 8.495 0.440 RESID 147 (S): C 177.296 177.296 176.214 1.082 RESID 147 (S): CA 60.665 60.665 61.126 -0.461 RESID 147 (S): CB 62.108 62.108 62.490 -0.382 RESID 148 (E): N 124.488 124.488 121.302 3.186 RESID 148 (E): C 179.525 179.525 178.734 0.791 RESID 148 (E): CA 58.639 58.639 58.857 -0.218 RESID 148 (E): CB 29.607 29.607 28.941 0.666 RESID 148 (E): H 7.645 7.645 8.433 -0.788 RESID 149 (M): N 120.260 120.260 119.647 0.613 RESID 149 (M): C 177.117 177.117 177.844 -0.727 RESID 149 (M): CA 58.501 58.501 56.893 1.608 RESID 149 (M): CB 31.418 31.418 32.259 -0.841 RESID 149 (M): H 8.630 8.630 8.093 0.537 RESID 150 (K): N 119.239 119.239 120.075 -0.836 RESID 150 (K): C 178.012 178.012 178.778 -0.766 RESID 150 (K): CA 59.607 59.607 59.722 -0.116 RESID 150 (K): CB 31.378 31.378 32.328 -0.950 RESID 150 (K): H 7.733 7.733 7.967 -0.234 RESID 151 (Q): N 116.907 116.907 116.927 -0.020 RESID 151 (Q): C 178.172 178.172 178.479 -0.307 RESID 151 (Q): CA 58.316 58.316 57.481 0.835 RESID 151 (Q): CB 28.107 28.107 28.253 -0.146 RESID 151 (Q): H 7.513 7.513 7.756 -0.243 RESID 152 (L): N 120.989 120.989 122.821 -1.832 RESID 152 (L): C 179.226 179.226 178.569 0.657 RESID 152 (L): CA 58.150 58.150 58.182 -0.032 RESID 152 (L): CB 40.993 40.993 41.705 -0.712 RESID 152 (L): H 7.819 7.819 7.608 0.211 RESID 153 (I): N 119.823 119.823 118.661 1.162 RESID 153 (I): C 177.893 177.893 178.478 -0.585 RESID 153 (I): CA 65.309 65.309 63.820 1.489 RESID 153 (I): CB 36.866 36.866 36.229 0.637 RESID 153 (I): H 8.210 8.210 7.655 0.555 RESID 154 (D): N 120.114 120.114 120.832 -0.718 RESID 154 (D): C 179.605 179.605 178.965 0.640 RESID 154 (D): CA 57.453 57.453 57.543 -0.090 RESID 154 (D): CB 38.949 38.949 39.983 -1.034 RESID 154 (D): H 8.581 8.581 7.994 0.587 RESID 155 (N): N 120.114 120.114 118.573 1.541 RESID 155 (N): C 177.813 177.813 177.942 -0.129 RESID 155 (N): CA 56.164 56.164 55.885 0.279 RESID 155 (N): CB 38.068 38.068 38.344 -0.276 RESID 155 (N): H 8.150 8.150 8.151 -0.001 RESID 156 (I): N 122.301 122.301 121.198 1.103 RESID 156 (I): C 180.182 180.182 178.075 2.107 RESID 156 (I): CA 65.202 65.202 65.652 -0.450 RESID 156 (I): CB 37.516 37.516 37.987 -0.471 RESID 156 (I): H 8.360 8.360 7.967 0.393 RESID 157 (L): N 121.864 121.864 120.290 1.574 RESID 157 (L): C 178.859 178.859 179.324 -0.465 RESID 157 (L): CA 58.101 58.101 58.226 -0.125 RESID 157 (L): CB 40.133 40.133 41.587 -1.454 RESID 157 (L): H 8.283 8.283 8.290 -0.007 RESID 158 (E): N 120.843 120.843 119.177 1.666 RESID 158 (E): C 179.062 179.062 179.226 -0.164 RESID 158 (E): CA 59.184 59.184 59.257 -0.073 RESID 158 (E): CB 28.687 28.687 29.701 -1.014 RESID 158 (E): H 8.465 8.465 8.122 0.343 RESID 159 (E): N 114.574 114.574 118.048 -3.474 RESID 159 (E): C 178.090 178.090 178.349 -0.259 RESID 159 (E): CA 57.544 57.544 58.596 -1.052 RESID 159 (E): CB 30.115 30.115 29.712 0.403 RESID 159 (E): H 7.651 7.651 8.207 -0.556 RESID 160 (S): N 110.492 110.492 114.388 -3.896 RESID 160 (S): C 174.309 174.309 174.784 -0.475 RESID 160 (S): CA 59.252 59.252 60.063 -0.811 RESID 160 (S): CB 65.311 65.311 63.953 1.358 RESID 160 (S): H 7.670 7.670 8.190 -0.520 RESID 161 (D): N 120.551 120.551 120.980 -0.429 RESID 161 (D): C 177.190 177.190 176.011 1.179 RESID 161 (D): CA 52.417 52.417 54.133 -1.716 RESID 161 (D): CB 38.955 38.955 41.995 -3.039 RESID 161 (D): H 8.437 8.437 8.079 0.358 RESID 162 (I): N 126.820 126.820 121.224 5.596 RESID 162 (I): C 177.878 177.878 175.655 2.223 RESID 162 (I): CA 63.556 63.556 63.120 0.436 RESID 162 (I): CB 37.099 37.099 38.955 -1.856 RESID 162 (I): H 7.588 7.588 8.204 -0.616 RESID 163 (D): N 116.615 116.615 118.358 -1.743 RESID 163 (D): C 176.171 176.171 176.535 -0.364 RESID 163 (D): CA 53.253 53.253 55.172 -1.919 RESID 163 (D): CB 38.780 38.780 39.782 -1.002 RESID 163 (D): H 8.247 8.247 8.216 0.031 RESID 164 (R): N 115.303 115.303 115.363 -0.060 RESID 164 (R): C 176.086 176.086 175.744 0.342 RESID 164 (R): CA 56.538 56.538 56.906 -0.368 RESID 164 (R): CB 25.527 25.527 28.518 -2.991 RESID 164 (R): H 7.597 7.597 8.241 -0.644 RESID 165 (D): N 120.551 120.551 116.322 4.229 RESID 165 (D): C 177.731 177.731 177.305 0.426 RESID 165 (D): CA 53.636 53.636 55.397 -1.761 RESID 165 (D): CB 40.311 40.311 40.370 -0.058 RESID 165 (D): H 8.603 8.603 8.394 0.209 RESID 166 (G): N 114.283 114.283 106.935 7.348 RESID 166 (G): C 173.220 173.220 173.534 -0.314 RESID 166 (G): CA 44.931 44.931 45.209 -0.278 RESID 166 (G): H 10.434 10.434 8.720 1.714 RESID 167 (T): N 110.201 110.201 111.035 -0.834 RESID 167 (T): C 173.793 173.793 173.012 0.781 RESID 167 (T): CA 59.054 59.054 60.376 -1.321 RESID 167 (T): CB 72.483 72.483 72.154 0.328 RESID 167 (T): H 8.087 8.087 8.369 -0.282 RESID 168 (I): N 124.779 124.779 122.038 2.741 RESID 168 (I): C 175.685 175.685 175.132 0.553 RESID 168 (I): CA 59.077 59.077 60.171 -1.094 RESID 168 (I): CB 38.406 38.406 40.434 -2.028 RESID 168 (I): H 9.275 9.275 8.158 1.117 RESID 169 (N): N 109.180 109.180 124.198 -15.018 RESID 169 (N): C 175.095 175.095 176.080 -0.985 RESID 169 (N): CA 50.952 50.952 51.427 -0.475 RESID 169 (N): CB 38.206 38.206 39.851 -1.645 RESID 169 (N): H 9.154 9.154 8.243 0.911 RESID 170 (L): N 120.697 120.697 119.798 0.899 RESID 170 (L): C 178.160 178.160 178.040 0.120 RESID 170 (L): CA 58.382 58.382 57.814 0.568 RESID 170 (L): CB 40.478 40.478 41.290 -0.812 RESID 170 (L): H 8.162 8.162 8.366 -0.204 RESID 171 (S): N 114.283 114.283 114.528 -0.245 RESID 171 (S): C 178.124 178.124 177.094 1.030 RESID 171 (S): CA 60.901 60.901 61.588 -0.687 RESID 171 (S): CB 62.358 62.358 62.530 -0.172 RESID 171 (S): H 7.812 7.812 7.983 -0.171 RESID 172 (E): N 124.050 124.050 121.995 2.055 RESID 172 (E): C 179.334 179.334 179.025 0.309 RESID 172 (E): CA 58.842 58.842 58.981 -0.140 RESID 172 (E): CB 28.784 28.784 29.642 -0.858 RESID 172 (E): H 8.540 8.540 9.124 -0.584 RESID 173 (F): N 121.864 121.864 121.304 0.560 RESID 173 (F): C 176.340 176.340 177.264 -0.924 RESID 173 (F): CA 61.172 61.172 61.512 -0.340 RESID 173 (F): CB 39.661 39.661 39.370 0.291 RESID 173 (F): H 8.738 8.738 8.658 0.080 RESID 174 (Q): N 117.198 117.198 118.509 -1.311 RESID 174 (Q): C 178.868 178.868 177.611 1.257 RESID 174 (Q): CA 59.069 59.069 59.267 -0.198 RESID 174 (Q): CB 27.520 27.520 28.637 -1.117 RESID 174 (Q): H 8.912 8.912 8.331 0.581 RESID 175 (H): N 120.697 120.697 118.608 2.089 RESID 175 (H): C 177.236 177.236 178.273 -1.037 RESID 175 (H): CA 59.715 59.715 59.571 0.144 RESID 175 (H): CB 29.579 29.579 29.826 -0.246 RESID 175 (H): H 8.165 8.165 7.625 0.540 RESID 176 (V): N 117.927 117.927 119.717 -1.790 RESID 176 (V): C 178.749 178.749 178.419 0.330 RESID 176 (V): CA 65.632 65.632 66.268 -0.636 RESID 176 (V): CB 30.616 30.616 31.396 -0.780 RESID 176 (V): H 7.654 7.654 8.187 -0.533 RESID 177 (I): N 117.636 117.636 117.922 -0.286 RESID 177 (I): C 178.331 178.331 176.588 1.743 RESID 177 (I): CA 62.512 62.512 64.026 -1.514 RESID 177 (I): CB 35.259 35.259 37.077 -1.818 RESID 177 (I): H 7.540 7.540 7.746 -0.206 RESID 178 (S): C 174.450 174.450 174.978 -0.528 RESID 178 (S): CA 60.450 60.450 58.457 1.993 RESID 178 (S): CB 62.849 62.849 63.278 -0.429 RESID 179 (R): N 118.073 118.073 120.999 -2.926 RESID 179 (R): C 176.778 176.778 175.196 1.582 RESID 179 (R): CA 55.196 55.196 56.959 -1.763 RESID 179 (R): CB 29.291 29.291 31.776 -2.485 RESID 179 (R): H 6.975 6.975 7.868 -0.893 RESID 180 (S): N 117.927 117.927 113.995 3.932 RESID 180 (S): CA 55.949 55.949 55.604 0.345 RESID 180 (S): CB 63.786 63.786 64.812 -1.026 RESID 180 (S): H 7.391 7.391 7.605 -0.214 RESID 183 (F): C 176.466 176.466 177.532 -1.066 RESID 183 (F): CA 57.576 57.576 59.451 -1.875 RESID 183 (F): CB 39.466 39.466 38.181 1.285 RESID 184 (A): N 123.904 123.904 122.981 0.923 RESID 184 (A): CA 55.030 55.030 55.122 -0.092 RESID 184 (A): CB 18.190 18.190 18.427 -0.237 RESID 184 (A): H 8.032 8.032 7.534 0.498 RESID 188 (K): C 175.805 175.805 176.283 -0.478 RESID 188 (K): CA 56.150 56.150 59.209 -3.058 RESID 188 (K): CB 31.554 31.554 32.895 -1.341 RESID 189 (I): N 122.155 122.155 117.241 4.914 RESID 189 (I): C 175.725 175.725 174.809 0.916 RESID 189 (I): CA 60.541 60.541 59.606 0.935 RESID 189 (I): CB 37.939 37.939 38.853 -0.914 RESID 189 (I): H 7.940 7.940 8.074 -0.134 RESID 190 (V): N 125.945 125.945 126.616 -0.671 RESID 190 (V): C 174.938 174.938 175.096 -0.158 RESID 190 (V): CA 61.870 61.870 61.449 0.421 RESID 190 (V): CB 31.892 31.892 34.180 -2.288 RESID 190 (V): H 8.076 8.076 8.436 -0.360 N HA C CA CB H RESID 10 (K): ----- ----- 0.852 0.928 -0.658 ----- RESID 11 (E): 0.468 ----- 0.329 0.908 -0.715 0.786 RESID 12 (L): 1.523 ----- -0.255 -0.392 -0.605 -0.259 RESID 13 (L): -0.739 ----- 1.060 -0.159 -0.279 0.745 RESID 14 (A): -0.350 ----- 0.574 -0.250 -0.387 -0.076 RESID 15 (E): 0.443 ----- 0.946 -0.132 -1.022 0.037 RESID 16 (Y): -0.868 ----- 0.714 -0.809 -1.002 0.748 RESID 17 (Q): 3.218 ----- -0.538 0.359 0.186 0.633 RESID 18 (D): -2.769 ----- 0.315 -1.050 -0.298 -0.138 RESID 19 (L): -1.990 ----- 0.416 0.815 0.814 -1.089 RESID 20 (T): -4.831 ----- -2.356 -2.524 0.807 -0.688 RESID 21 (F): -4.162 ----- 0.169 -1.123 -2.752 -0.079 RESID 22 (L): -0.552 ----- -0.058 0.059 2.174 -0.414 RESID 23 (T): -7.411 ----- 1.173 -1.711 1.266 0.374 RESID 24 (K): 1.516 ----- -0.401 3.122 -2.129 0.335 RESID 25 (Q): -5.109 ----- 0.986 -0.320 -1.371 -0.160 RESID 26 (E): -0.318 ----- 0.321 -0.364 0.784 -0.316 RESID 27 (I): 4.334 ----- -0.666 2.394 0.310 0.777 RESID 28 (L): -1.898 ----- 1.808 -0.077 -0.950 -0.209 RESID 29 (L): 1.320 ----- 0.477 0.031 -0.759 -0.366 RESID 30 (A): 1.197 ----- 0.421 -0.083 0.017 0.074 RESID 31 (H): -0.711 ----- 0.182 1.821 0.501 0.344 RESID 32 (R): 2.445 ----- 0.790 0.303 -1.052 0.234 RESID 33 (R): -0.428 ----- -0.329 -0.095 -0.813 0.792 RESID 34 (F): 3.505 ----- -0.053 1.052 1.200 0.451 RESID 35 (C): -4.497 ----- 0.116 2.366 0.201 0.376 RESID 36 (E): -3.071 ----- -0.403 -0.860 -0.760 -0.312 RESID 37 (L): -0.497 ----- -0.475 -1.754 -1.427 -0.140 RESID 38 (L): 0.316 ----- 0.512 0.268 -1.923 -0.211 RESID 40 (Q): ----- ----- -0.517 0.294 -0.456 ----- RESID 41 (E): -0.692 ----- -0.486 -0.026 -1.393 0.731 RESID 42 (Q): 1.440 ----- -1.725 -0.458 0.834 0.399 RESID 43 (R): -3.742 ----- -0.105 0.033 -1.323 -0.477 RESID 44 (S): -0.977 ----- -0.435 -1.253 0.127 -0.280 RESID 45 (V): ----- ----- 0.654 1.996 -1.466 ----- RESID 46 (E): -1.008 ----- 1.726 0.705 -0.977 0.212 RESID 47 (S): 0.437 ----- 2.506 0.291 -1.513 0.003 RESID 48 (S): 1.952 ----- 0.322 -0.139 -0.180 0.868 RESID 49 (L): 0.319 ----- -1.074 -0.223 -2.158 -1.047 RESID 50 (R): -1.288 ----- 0.042 -1.647 -0.754 -0.748 RESID 51 (A): 2.482 ----- 0.890 1.147 0.024 -0.382 RESID 52 (Q): -1.388 ----- -0.003 -1.348 -0.039 -0.098 RESID 53 (V): 3.789 ----- -0.201 -0.003 0.506 0.950 RESID 54 (P): ----- ----- 0.872 -1.161 -0.038 ----- RESID 55 (F): -2.046 ----- 0.241 -4.473 -3.313 -1.141 RESID 56 (E): -0.085 ----- 0.174 0.454 0.093 0.524 RESID 57 (Q): -2.759 ----- 0.007 -1.338 1.169 -1.100 RESID 58 (I): 2.831 ----- -1.323 -1.386 -0.894 -0.159 RESID 59 (L): -0.985 ----- -0.479 -0.236 -0.846 0.874 RESID 60 (S): -3.279 ----- 0.143 -1.627 1.100 -0.399 RESID 61 (L): 2.162 ----- 2.246 1.445 -2.792 0.278 RESID 62 (P): ----- ----- 0.203 0.688 -0.877 ----- RESID 63 (E): -1.958 ----- -2.914 0.279 -1.378 1.516 RESID 64 (L): -3.293 ----- -0.802 -2.184 2.209 -0.607 RESID 65 (K): -1.642 ----- -0.931 0.990 -0.866 0.437 RESID 66 (A): ----- ----- -0.829 -2.577 -0.588 ----- RESID 67 (N): 5.626 ----- 1.815 1.107 2.333 0.486 RESID 68 (P): ----- ----- 2.021 0.102 0.064 ----- RESID 69 (F): 3.214 ----- 1.280 1.198 0.007 1.714 RESID 70 (K): -2.779 ----- -1.876 0.476 -1.016 -0.324 RESID 71 (E): 0.765 ----- -0.071 1.149 -1.197 -0.208 RESID 72 (R): -0.079 ----- -0.833 -2.726 -1.657 0.016 RESID 73 (I): -1.857 ----- -0.419 0.461 -0.631 -0.069 RESID 74 (C): -2.154 ----- -2.187 2.575 -2.029 -0.647 RESID 75 (R): -5.582 ----- 0.425 -0.122 -0.729 -0.747 RESID 76 (V): -0.679 ----- -0.320 -0.726 -0.917 0.050 RESID 77 (F): -2.861 ----- -1.236 0.518 -1.274 -0.585 RESID 78 (S): -1.167 ----- 3.403 0.373 -0.836 -1.073 RESID 79 (T): 5.042 ----- 2.302 -0.084 -2.435 0.975 RESID 80 (S): 0.024 ----- 2.759 -0.079 -0.079 0.090 RESID 81 (P): ----- ----- 1.141 1.184 -0.655 ----- RESID 82 (A): -1.909 ----- 0.583 0.097 -1.540 -0.147 RESID 83 (K): 0.758 ----- 0.053 -0.964 -1.415 -0.125 RESID 84 (D): -1.553 ----- 0.264 -1.738 -0.328 -0.603 RESID 85 (S): 0.225 ----- -0.155 0.051 -0.866 -0.141 RESID 86 (L): 0.548 ----- 0.689 0.424 -1.792 1.093 RESID 87 (S): 0.666 ----- -0.709 -0.153 0.840 -0.507 RESID 88 (F): -2.675 ----- 0.038 1.455 -0.645 0.803 RESID 89 (E): -3.052 ----- 0.062 0.733 -0.520 1.280 RESID 90 (D): 1.785 ----- -1.149 -0.180 1.210 -0.341 RESID 91 (F): 0.334 ----- -0.991 -1.545 -0.097 0.308 RESID 92 (L): -1.424 ----- 0.887 -0.749 -1.483 -0.016 RESID 93 (D): 0.612 ----- -1.707 -0.711 -0.874 -0.776 RESID 94 (L): 1.522 ----- -0.513 -0.052 -0.773 -0.480 RESID 95 (L): -3.242 ----- 2.148 -0.580 -1.031 0.440 RESID 96 (S): 1.489 ----- -0.737 ----- ----- 0.373 RESID 97 (V): -1.998 ----- -1.181 -0.970 -1.641 -0.856 RESID 98 (F): -1.303 ----- -0.189 1.056 -0.184 -0.937 RESID 99 (S): 0.047 ----- 1.781 -2.395 -0.410 -0.422 RESID 100 (D): ----- ----- -0.288 0.873 -2.304 ----- RESID 101 (T): -5.261 ----- -0.347 -2.594 -0.426 0.232 RESID 102 (A): -0.796 ----- 0.038 -0.378 0.678 -0.534 RESID 103 (T): -5.177 ----- -0.380 -0.007 -1.214 -1.456 RESID 104 (P): ----- ----- -0.100 -1.226 -1.072 ----- RESID 105 (D): 0.309 ----- -0.424 -0.205 -0.942 -0.253 RESID 106 (I): 3.309 ----- -0.137 1.222 0.297 -0.092 RESID 107 (K): -2.450 ----- -0.258 -0.741 0.461 -1.163 RESID 108 (S): -2.516 ----- -1.280 -0.113 0.872 0.416 RESID 109 (H): -0.607 ----- 0.398 -1.145 -0.205 0.264 RESID 110 (Y): -2.636 ----- 0.022 2.569 -0.131 -0.544 RESID 111 (A): -0.713 ----- -3.261 0.032 -0.123 -0.234 RESID 112 (F): -3.288 ----- -1.744 0.538 -0.585 -0.451 RESID 113 (R): -5.416 ----- 1.014 -1.166 -1.049 -0.496 RESID 114 (I): 1.853 ----- -1.426 0.228 -2.517 -0.339 RESID 115 (F): -0.015 ----- -3.120 -5.054 -2.805 -1.379 RESID 116 (D): -0.673 ----- -1.320 -2.295 -2.622 -0.559 RESID 117 (F): -6.448 ----- 0.943 1.577 0.065 -0.776 RESID 118 (D): -1.900 ----- 0.454 -2.694 -1.264 -0.105 RESID 119 (D): 0.538 ----- -0.576 0.728 0.665 0.076 RESID 120 (D): 1.646 ----- 1.082 -1.020 -0.984 -0.437 RESID 121 (G): 6.980 ----- -0.777 -0.034 ----- 2.104 RESID 122 (T): -7.344 ----- -1.065 -2.862 2.135 -0.517 RESID 123 (L): 2.031 ----- -0.054 0.118 -4.304 1.420 RESID 124 (N): 2.297 ----- ----- -1.339 -0.867 0.531 RESID 125 (R): ----- ----- -0.235 0.387 -0.778 ----- RESID 126 (E): 0.697 ----- 0.293 -0.054 -1.373 -0.796 RESID 127 (D): 0.386 ----- 2.132 0.820 0.343 -0.945 RESID 128 (L): ----- ----- -0.387 -0.891 -0.438 ----- RESID 129 (S): 3.054 ----- -0.049 0.270 0.208 0.704 RESID 130 (R): 0.242 ----- 0.859 0.149 -2.533 -0.068 RESID 131 (L): 1.076 ----- 0.009 0.874 -0.044 0.565 RESID 132 (V): 4.081 ----- 1.791 0.008 -0.970 0.628 RESID 133 (N): 0.404 ----- 0.322 0.063 -0.131 0.452 RESID 134 (C): -0.712 ----- -1.299 -1.790 -0.499 -0.366 RESID 135 (L): -0.637 ----- -0.709 -1.025 -0.377 0.053 RESID 136 (T): -4.151 ----- 0.392 -3.111 0.584 0.003 RESID 137 (G): 1.992 ----- 1.854 0.306 ----- 0.087 RESID 138 (E): -2.299 ----- -0.642 -1.197 -0.264 0.527 RESID 139 (G): -2.305 ----- 1.329 0.012 ----- -0.598 RESID 141 (D): ----- ----- -0.241 -0.349 -0.602 ----- RESID 142 (T): -0.782 ----- -0.586 -0.912 0.103 -0.113 RESID 143 (R): 3.609 ----- 1.083 -1.422 1.154 -0.635 RESID 144 (L): 1.726 ----- 1.751 1.588 -3.092 0.305 RESID 145 (S): 1.680 ----- 1.330 -2.190 1.431 0.440 RESID 147 (S): ----- ----- 1.082 -0.461 -0.382 ----- RESID 148 (E): 3.186 ----- 0.791 -0.218 0.666 -0.788 RESID 149 (M): 0.613 ----- -0.727 1.608 -0.841 0.537 RESID 150 (K): -0.836 ----- -0.766 -0.116 -0.950 -0.234 RESID 151 (Q): -0.020 ----- -0.307 0.835 -0.146 -0.243 RESID 152 (L): -1.832 ----- 0.657 -0.032 -0.712 0.211 RESID 153 (I): 1.162 ----- -0.585 1.489 0.637 0.555 RESID 154 (D): -0.718 ----- 0.640 -0.090 -1.034 0.587 RESID 155 (N): 1.541 ----- -0.129 0.279 -0.276 -0.001 RESID 156 (I): 1.103 ----- 2.107 -0.450 -0.471 0.393 RESID 157 (L): 1.574 ----- -0.465 -0.125 -1.454 -0.007 RESID 158 (E): 1.666 ----- -0.164 -0.073 -1.014 0.343 RESID 159 (E): -3.474 ----- -0.259 -1.052 0.403 -0.556 RESID 160 (S): -3.896 ----- -0.475 -0.811 1.358 -0.520 RESID 161 (D): -0.429 ----- 1.179 -1.716 -3.039 0.358 RESID 162 (I): 5.596 ----- 2.223 0.436 -1.856 -0.616 RESID 163 (D): -1.743 ----- -0.364 -1.919 -1.002 0.031 RESID 164 (R): -0.060 ----- 0.342 -0.368 -2.991 -0.644 RESID 165 (D): 4.229 ----- 0.426 -1.761 -0.058 0.209 RESID 166 (G): 7.348 ----- -0.314 -0.278 ----- 1.714 RESID 167 (T): -0.834 ----- 0.781 -1.321 0.328 -0.282 RESID 168 (I): 2.741 ----- 0.553 -1.094 -2.028 1.117 RESID 169 (N): -15.018 ----- -0.985 -0.475 -1.645 0.911 RESID 170 (L): 0.899 ----- 0.120 0.568 -0.812 -0.204 RESID 171 (S): -0.245 ----- 1.030 -0.687 -0.172 -0.171 RESID 172 (E): 2.055 ----- 0.309 -0.140 -0.858 -0.584 RESID 173 (F): 0.560 ----- -0.924 -0.340 0.291 0.080 RESID 174 (Q): -1.311 ----- 1.257 -0.198 -1.117 0.581 RESID 175 (H): 2.089 ----- -1.037 0.144 -0.246 0.540 RESID 176 (V): -1.790 ----- 0.330 -0.636 -0.780 -0.533 RESID 177 (I): -0.286 ----- 1.743 -1.514 -1.818 -0.206 RESID 178 (S): ----- ----- -0.528 1.993 -0.429 ----- RESID 179 (R): -2.926 ----- 1.582 -1.763 -2.485 -0.893 RESID 180 (S): 3.932 ----- ----- 0.345 -1.026 -0.214 RESID 183 (F): ----- ----- -1.066 -1.875 1.285 ----- RESID 184 (A): 0.923 ----- ----- -0.092 -0.237 0.498 RESID 188 (K): ----- ----- -0.478 -3.058 -1.341 ----- RESID 189 (I): 4.914 ----- 0.916 0.935 -0.914 -0.134 RESID 190 (V): -0.671 ----- -0.158 0.421 -2.288 -0.360 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 157 Average Difference: 0.327 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 171 Average Difference: -0.094 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 173 Average Difference: 0.273 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 169 Average Difference: 0.619 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 157 Average Difference: 0.011 +/- 0.634 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 119.271 -2.218 RESID 9 (S): C 174.637 174.637 175.360 -0.723 RESID 9 (S): CA 57.078 57.078 57.601 -0.523 RESID 9 (S): CB 64.513 64.513 64.994 -0.481 RESID 9 (S): H 7.690 7.690 8.064 -0.374 RESID 10 (K): C 178.968 178.968 177.829 1.139 RESID 10 (K): CA 59.051 59.051 57.611 1.440 RESID 10 (K): CB 31.337 31.337 31.692 -0.355 RESID 11 (E): N 120.114 120.114 119.448 0.666 RESID 11 (E): C 178.968 178.968 178.527 0.441 RESID 11 (E): CA 59.607 59.607 58.693 0.914 RESID 11 (E): CB 27.967 27.967 28.641 -0.674 RESID 11 (E): H 8.720 8.720 8.006 0.714 RESID 12 (L): N 122.738 122.738 121.127 1.611 RESID 12 (L): C 178.749 178.749 178.886 -0.137 RESID 12 (L): CA 57.025 57.025 57.386 -0.361 RESID 12 (L): CB 41.114 41.114 41.652 -0.538 RESID 12 (L): H 7.613 7.613 7.918 -0.305 RESID 13 (L): N 118.510 118.510 119.195 -0.685 RESID 13 (L): C 178.788 178.788 177.833 0.955 RESID 13 (L): CA 57.670 57.670 57.727 -0.057 RESID 13 (L): CB 41.049 41.049 41.145 -0.096 RESID 13 (L): H 8.252 8.252 7.485 0.767 RESID 14 (A): N 119.968 119.968 120.765 -0.797 RESID 14 (A): C 180.023 180.023 179.606 0.417 RESID 14 (A): CA 54.542 54.542 54.561 -0.019 RESID 14 (A): CB 17.430 17.430 17.845 -0.415 RESID 14 (A): H 7.664 7.664 7.640 0.024 RESID 15 (E): N 119.239 119.239 119.449 -0.210 RESID 15 (E): C 179.326 179.326 178.380 0.946 RESID 15 (E): CA 58.639 58.639 58.717 -0.078 RESID 15 (E): CB 28.443 28.443 29.598 -1.155 RESID 15 (E): H 7.501 7.501 7.581 -0.080 RESID 16 (Y): N 117.053 117.053 117.795 -0.742 RESID 16 (Y): C 178.868 178.868 178.194 0.674 RESID 16 (Y): CA 60.037 60.037 60.577 -0.540 RESID 16 (Y): CB 37.352 37.352 38.332 -0.980 RESID 16 (Y): H 8.156 8.156 7.380 0.776 RESID 17 (Q): N 121.718 121.718 118.805 2.913 RESID 17 (Q): C 176.938 176.938 177.367 -0.429 RESID 17 (Q): CA 58.531 58.531 57.923 0.608 RESID 17 (Q): CB 28.512 28.512 28.413 0.099 RESID 17 (Q): H 8.287 8.287 7.640 0.647 RESID 18 (D): N 117.636 117.636 120.377 -2.741 RESID 18 (D): C 177.336 177.336 176.956 0.380 RESID 18 (D): CA 55.593 55.593 56.640 -1.047 RESID 18 (D): CB 40.563 40.563 40.900 -0.337 RESID 18 (D): H 7.448 7.448 7.600 -0.152 RESID 19 (L): N 117.782 117.782 119.906 -2.124 RESID 19 (L): C 176.938 176.938 176.504 0.434 RESID 19 (L): CA 55.538 55.538 54.734 0.804 RESID 19 (L): CB 42.930 42.930 41.993 0.937 RESID 19 (L): H 7.444 7.444 8.566 -1.122 RESID 20 (T): N 109.763 109.763 114.764 -5.001 RESID 20 (T): C 173.096 173.096 175.706 -2.610 RESID 20 (T): CA 60.145 60.145 63.053 -2.908 RESID 20 (T): CB 71.461 71.461 70.437 1.024 RESID 20 (T): H 7.348 7.348 7.984 -0.636 RESID 21 (F): N 117.490 117.490 122.299 -4.809 RESID 21 (F): C 175.465 175.465 175.577 -0.112 RESID 21 (F): CA 56.810 56.810 58.808 -1.998 RESID 21 (F): CB 37.305 37.305 39.102 -1.797 RESID 21 (F): H 7.686 7.686 7.831 -0.145 RESID 22 (L): N 120.260 120.260 120.196 0.064 RESID 22 (L): C 177.017 177.017 177.178 -0.161 RESID 22 (L): CA 54.012 54.012 53.936 0.076 RESID 22 (L): CB 43.157 43.157 41.014 2.143 RESID 22 (L): H 7.350 7.350 7.694 -0.344 RESID 23 (T): N 111.076 111.076 118.509 -7.433 RESID 23 (T): C 176.002 176.002 174.813 1.189 RESID 23 (T): CA 60.468 60.468 62.232 -1.764 RESID 23 (T): CB 71.212 71.212 69.989 1.223 RESID 23 (T): H 8.666 8.666 8.292 0.374 RESID 24 (K): N 120.260 120.260 118.599 1.661 RESID 24 (K): C 178.231 178.231 178.652 -0.421 RESID 24 (K): CA 60.549 60.549 57.390 3.159 RESID 24 (K): CB 31.418 31.418 33.568 -2.150 RESID 24 (K): H 8.598 8.598 8.301 0.297 RESID 25 (Q): N 116.324 116.324 121.384 -5.060 RESID 25 (Q): C 179.047 179.047 177.927 1.120 RESID 25 (Q): CA 58.961 58.961 59.060 -0.099 RESID 25 (Q): CB 27.273 27.273 28.747 -1.474 RESID 25 (Q): H 8.390 8.390 8.512 -0.122 RESID 26 (E): N 119.677 119.677 120.260 -0.583 RESID 26 (E): C 179.804 179.804 179.457 0.347 RESID 26 (E): CA 59.069 59.069 59.429 -0.360 RESID 26 (E): CB 30.325 30.325 29.549 0.776 RESID 26 (E): H 7.644 7.644 8.040 -0.396 RESID 27 (I): N 123.613 123.613 119.094 4.519 RESID 27 (I): C 177.634 177.634 178.019 -0.385 RESID 27 (I): CA 65.309 65.309 62.814 2.495 RESID 27 (I): CB 37.072 37.072 36.742 0.330 RESID 27 (I): H 8.344 8.344 7.623 0.721 RESID 28 (L): N 120.697 120.697 122.562 -1.865 RESID 28 (L): C 180.620 180.620 178.826 1.794 RESID 28 (L): CA 58.101 58.101 58.129 -0.028 RESID 28 (L): CB 40.746 40.746 41.721 -0.976 RESID 28 (L): H 8.046 8.046 7.740 0.306 RESID 29 (L): N 121.426 121.426 120.117 1.309 RESID 29 (L): C 178.968 178.968 178.486 0.482 RESID 29 (L): CA 57.670 57.670 57.617 0.052 RESID 29 (L): CB 40.573 40.573 41.332 -0.759 RESID 29 (L): H 7.998 7.998 8.254 -0.256 RESID 30 (A): N 122.447 122.447 121.195 1.252 RESID 30 (A): C 179.804 179.804 179.407 0.397 RESID 30 (A): CA 55.196 55.196 55.210 -0.014 RESID 30 (A): CB 18.104 18.104 18.075 0.029 RESID 30 (A): H 8.380 8.380 8.297 0.083 RESID 31 (H): N 118.656 118.656 119.382 -0.726 RESID 31 (H): C 177.475 177.475 177.393 0.082 RESID 31 (H): CA 61.759 61.759 59.421 2.338 RESID 31 (H): CB 30.619 30.619 30.029 0.590 RESID 31 (H): H 8.760 8.760 8.380 0.380 RESID 32 (R): N 121.135 121.135 118.724 2.411 RESID 32 (R): C 179.366 179.366 178.517 0.849 RESID 32 (R): CA 59.607 59.607 59.236 0.371 RESID 32 (R): CB 28.965 28.965 29.916 -0.951 RESID 32 (R): H 7.926 7.926 7.744 0.182 RESID 33 (R): N 118.219 118.219 118.425 -0.206 RESID 33 (R): C 178.669 178.669 179.027 -0.358 RESID 33 (R): CA 59.148 59.148 59.212 -0.064 RESID 33 (R): CB 29.158 29.158 29.929 -0.771 RESID 33 (R): H 8.302 8.302 7.499 0.803 RESID 34 (F): N 120.989 120.989 117.473 3.516 RESID 34 (F): C 177.435 177.435 177.398 0.037 RESID 34 (F): CA 61.221 61.221 60.222 0.999 RESID 34 (F): CB 39.549 39.549 38.602 0.947 RESID 34 (F): H 8.675 8.675 7.984 0.691 RESID 35 (C): N 114.283 114.283 118.679 -4.396 RESID 35 (C): C 176.958 176.958 176.998 -0.040 RESID 35 (C): CA 63.803 63.803 61.358 2.445 RESID 35 (C): CB 26.616 26.616 26.550 0.066 RESID 35 (C): H 8.147 8.147 7.829 0.318 RESID 36 (E): N 116.615 116.615 119.783 -3.168 RESID 36 (E): C 177.276 177.276 177.615 -0.339 RESID 36 (E): CA 57.886 57.886 58.728 -0.842 RESID 36 (E): CB 28.634 28.634 29.363 -0.728 RESID 36 (E): H 7.237 7.237 7.597 -0.360 RESID 37 (L): N 116.615 116.615 116.977 -0.362 RESID 37 (L): C 176.778 176.778 177.201 -0.423 RESID 37 (L): CA 54.120 54.120 55.763 -1.643 RESID 37 (L): CB 40.759 40.759 42.148 -1.389 RESID 37 (L): H 7.188 7.188 7.387 -0.199 RESID 38 (L): N 119.531 119.531 119.165 0.366 RESID 38 (L): C 174.848 174.848 174.359 0.489 RESID 38 (L): CA 51.753 51.753 51.507 0.246 RESID 38 (L): CB 40.718 40.718 42.624 -1.906 RESID 38 (L): H 7.060 7.060 7.332 -0.272 RESID 40 (Q): C 177.754 177.754 178.269 -0.515 RESID 40 (Q): CA 59.266 59.266 58.866 0.400 RESID 40 (Q): CB 27.840 27.840 28.273 -0.433 RESID 41 (E): N 117.053 117.053 117.943 -0.890 RESID 41 (E): C 177.276 177.276 177.931 -0.655 RESID 41 (E): CA 58.208 58.208 58.292 -0.084 RESID 41 (E): CB 27.906 27.906 29.303 -1.397 RESID 41 (E): H 9.287 9.287 8.601 0.686 RESID 42 (Q): N 119.094 119.094 117.709 1.385 RESID 42 (Q): C 174.171 174.171 176.079 -1.908 RESID 42 (Q): CA 54.765 54.765 55.092 -0.327 RESID 42 (Q): CB 29.269 29.269 28.356 0.913 RESID 42 (Q): H 8.006 8.006 7.509 0.497 RESID 43 (R): N 115.157 115.157 119.132 -3.975 RESID 43 (R): C 176.221 176.221 176.466 -0.245 RESID 43 (R): CA 57.132 57.132 57.098 0.034 RESID 43 (R): CB 29.178 29.178 30.236 -1.058 RESID 43 (R): H 7.039 7.039 7.303 -0.264 RESID 44 (S): N 114.720 114.720 115.918 -1.198 RESID 44 (S): C 175.505 175.505 175.943 -0.438 RESID 44 (S): CA 57.532 57.532 58.790 -1.258 RESID 44 (S): CB 63.911 63.911 63.742 0.169 RESID 44 (S): H 7.641 7.641 7.935 -0.294 RESID 45 (V): C 178.271 178.271 177.594 0.677 RESID 45 (V): CA 67.336 67.336 65.373 1.963 RESID 45 (V): CB 30.411 30.411 31.967 -1.556 RESID 46 (E): N 118.365 118.365 119.331 -0.966 RESID 46 (E): C 179.187 179.187 177.458 1.729 RESID 46 (E): CA 59.715 59.715 59.004 0.711 RESID 46 (E): CB 28.212 28.212 29.192 -0.980 RESID 46 (E): H 8.862 8.862 8.698 0.164 RESID 47 (S): N 114.137 114.137 113.737 0.400 RESID 47 (S): C 178.251 178.251 175.800 2.451 RESID 47 (S): CA 61.113 61.113 60.837 0.276 RESID 47 (S): CB 62.543 62.543 64.062 -1.520 RESID 47 (S): H 7.588 7.588 7.592 -0.004 RESID 48 (S): N 121.280 121.280 119.339 1.941 RESID 48 (S): C 176.102 176.102 175.738 0.364 RESID 48 (S): CA 61.544 61.544 61.604 -0.060 RESID 48 (S): CB 63.348 63.348 63.394 -0.046 RESID 48 (S): H 8.785 8.785 7.953 0.832 RESID 49 (L): N 120.551 120.551 120.227 0.324 RESID 49 (L): C 177.555 177.555 178.651 -1.096 RESID 49 (L): CA 56.164 56.164 56.335 -0.171 RESID 49 (L): CB 40.180 40.180 42.331 -2.151 RESID 49 (L): H 7.216 7.216 8.219 -1.003 RESID 50 (R): N 116.469 116.469 117.739 -1.270 RESID 50 (R): C 175.942 175.942 175.911 0.031 RESID 50 (R): CA 54.765 54.765 56.393 -1.628 RESID 50 (R): CB 30.681 30.681 31.481 -0.800 RESID 50 (R): H 7.394 7.394 8.120 -0.726 RESID 51 (A): N 123.904 123.904 121.473 2.431 RESID 51 (A): C 176.778 176.778 175.883 0.895 RESID 51 (A): CA 52.291 52.291 51.136 1.155 RESID 51 (A): CB 21.048 21.048 21.012 0.037 RESID 51 (A): H 7.263 7.263 7.686 -0.423 RESID 52 (Q): N 118.073 118.073 119.495 -1.422 RESID 52 (Q): C 175.524 175.524 175.521 0.003 RESID 52 (Q): CA 53.797 53.797 55.124 -1.327 RESID 52 (Q): CB 30.216 30.216 30.262 -0.046 RESID 52 (Q): H 8.283 8.283 8.379 -0.096 RESID 53 (V): N 124.925 124.925 121.350 3.575 RESID 53 (V): C 173.753 173.753 173.993 -0.240 RESID 53 (V): CA 58.854 58.854 58.893 -0.039 RESID 53 (V): CB 33.022 33.022 32.425 0.597 RESID 53 (V): H 9.093 9.093 8.221 0.872 RESID 54 (P): C 178.132 178.132 177.253 0.879 RESID 54 (P): CA 62.171 62.171 63.350 -1.179 RESID 54 (P): CB 32.256 32.256 32.293 -0.037 RESID 55 (F): N 120.406 120.406 122.517 -2.111 RESID 55 (F): C 177.236 177.236 177.004 0.232 RESID 55 (F): CA 57.886 57.886 62.409 -4.523 RESID 55 (F): CB 36.267 36.267 39.575 -3.308 RESID 55 (F): H 7.897 7.897 9.026 -1.129 RESID 56 (E): N 117.636 117.636 117.695 -0.059 RESID 56 (E): C 178.410 178.410 178.191 0.219 RESID 56 (E): CA 60.145 60.145 59.671 0.474 RESID 56 (E): CB 28.377 28.377 28.258 0.119 RESID 56 (E): H 9.202 9.202 8.658 0.544 RESID 57 (Q): N 114.429 114.429 117.186 -2.757 RESID 57 (Q): C 178.012 178.012 178.030 -0.018 RESID 57 (Q): CA 57.347 57.347 58.736 -1.389 RESID 57 (Q): CB 29.353 29.353 28.170 1.183 RESID 57 (Q): H 7.332 7.332 8.436 -1.104 RESID 58 (I): N 120.989 120.989 117.695 3.294 RESID 58 (I): C 177.236 177.236 178.502 -1.266 RESID 58 (I): CA 60.791 60.791 61.452 -0.661 RESID 58 (I): CB 35.292 35.292 36.302 -1.010 RESID 58 (I): H 7.375 7.375 7.625 -0.250 RESID 59 (L): N 116.469 116.469 117.898 -1.429 RESID 59 (L): C 176.360 176.360 176.621 -0.261 RESID 59 (L): CA 56.379 56.379 56.612 -0.233 RESID 59 (L): CB 40.675 40.675 41.783 -1.109 RESID 59 (L): H 8.144 8.144 7.298 0.846 RESID 60 (S): N 110.347 110.347 113.673 -3.326 RESID 60 (S): C 174.708 174.708 174.441 0.267 RESID 60 (S): CA 58.316 58.316 59.321 -1.005 RESID 60 (S): CB 64.074 64.074 62.646 1.428 RESID 60 (S): H 7.038 7.038 7.363 -0.325 RESID 61 (L): N 124.633 124.633 122.954 1.679 RESID 61 (L): C 176.599 176.599 174.833 1.766 RESID 61 (L): CA 53.689 53.689 51.930 1.759 RESID 61 (L): CB 39.403 39.403 42.050 -2.647 RESID 61 (L): H 7.674 7.674 7.275 0.399 RESID 62 (P): C 178.457 178.457 178.654 -0.197 RESID 62 (P): CA 65.328 65.328 65.253 0.075 RESID 62 (P): CB 30.910 30.910 31.888 -0.978 RESID 63 (E): N 117.198 117.198 118.128 -0.930 RESID 63 (E): C 176.280 176.280 179.166 -2.886 RESID 63 (E): CA 59.694 59.694 59.304 0.390 RESID 63 (E): CB 27.724 27.724 29.188 -1.464 RESID 63 (E): H 10.005 10.005 8.787 1.218 RESID 64 (L): N 115.595 115.595 118.879 -3.284 RESID 64 (L): C 178.197 178.197 179.181 -0.984 RESID 64 (L): CA 54.261 54.261 56.229 -1.968 RESID 64 (L): CB 43.794 43.794 41.514 2.280 RESID 64 (L): H 7.347 7.347 7.862 -0.515 RESID 65 (K): N 119.677 119.677 121.167 -1.490 RESID 65 (K): C 176.891 176.891 177.804 -0.913 RESID 65 (K): CA 59.957 59.957 58.910 1.047 RESID 65 (K): CB 31.530 31.530 32.418 -0.888 RESID 65 (K): H 7.841 7.841 7.532 0.309 RESID 66 (A): C 176.503 176.503 177.065 -0.562 RESID 66 (A): CA 50.826 50.826 53.268 -2.442 RESID 66 (A): CB 18.095 18.095 18.700 -0.605 RESID 67 (N): N 123.467 123.467 117.940 5.527 RESID 67 (N): C 175.955 175.955 174.081 1.874 RESID 67 (N): CA 50.930 50.930 50.201 0.729 RESID 67 (N): CB 40.190 40.190 38.479 1.711 RESID 67 (N): H 7.847 7.847 7.300 0.547 RESID 68 (P): C 176.918 176.918 175.266 1.652 RESID 68 (P): CA 63.893 63.893 63.877 0.016 RESID 68 (P): CB 31.352 31.352 31.652 -0.300 RESID 69 (F): N 116.178 116.178 113.778 2.400 RESID 69 (F): C 176.977 176.977 176.284 0.693 RESID 69 (F): CA 56.917 56.917 57.055 -0.138 RESID 69 (F): CB 38.077 38.077 38.564 -0.487 RESID 69 (F): H 9.006 9.006 7.774 1.232 RESID 70 (K): N 119.385 119.385 121.840 -2.455 RESID 70 (K): C 175.982 175.982 178.097 -2.115 RESID 70 (K): CA 60.468 60.468 59.983 0.484 RESID 70 (K): CB 31.026 31.026 31.825 -0.799 RESID 70 (K): H 7.693 7.693 8.196 -0.503 RESID 71 (E): N 120.406 120.406 120.018 0.388 RESID 71 (E): C 179.007 179.007 179.165 -0.158 RESID 71 (E): CA 60.576 60.576 59.571 1.005 RESID 71 (E): CB 28.082 28.082 29.294 -1.212 RESID 71 (E): H 8.549 8.549 8.697 -0.148 RESID 72 (R): N 119.677 119.677 119.427 0.250 RESID 72 (R): C 178.112 178.112 179.044 -0.932 RESID 72 (R): CA 56.487 56.487 59.082 -2.595 RESID 72 (R): CB 28.707 28.707 30.287 -1.580 RESID 72 (R): H 7.495 7.495 7.503 -0.008 RESID 73 (I): N 119.094 119.094 121.234 -2.140 RESID 73 (I): C 177.276 177.276 177.561 -0.285 RESID 73 (I): CA 66.063 66.063 65.604 0.459 RESID 73 (I): CB 37.229 37.229 38.026 -0.797 RESID 73 (I): H 8.535 8.535 9.089 -0.554 RESID 74 (C): N 115.157 115.157 117.286 -2.129 RESID 74 (C): C 174.848 174.848 177.066 -2.218 RESID 74 (C): CA 65.094 65.094 62.703 2.391 RESID 74 (C): CB 24.567 24.567 26.743 -2.176 RESID 74 (C): H 7.235 7.235 7.850 -0.615 RESID 75 (R): N 115.886 115.886 121.305 -5.419 RESID 75 (R): C 178.470 178.470 177.860 0.610 RESID 75 (R): CA 59.499 59.499 59.662 -0.163 RESID 75 (R): CB 29.299 29.299 30.063 -0.764 RESID 75 (R): H 7.136 7.136 7.774 -0.638 RESID 76 (V): N 117.198 117.198 117.664 -0.466 RESID 76 (V): C 177.236 177.236 177.609 -0.373 RESID 76 (V): CA 64.987 64.987 65.615 -0.628 RESID 76 (V): CB 30.847 30.847 31.772 -0.925 RESID 76 (V): H 8.043 8.043 7.872 0.171 RESID 77 (F): N 115.595 115.595 118.941 -3.346 RESID 77 (F): C 175.007 175.007 176.164 -1.157 RESID 77 (F): CA 60.468 60.468 60.132 0.336 RESID 77 (F): CB 38.786 38.786 40.017 -1.232 RESID 77 (F): H 7.436 7.436 8.068 -0.632 RESID 78 (S): N 112.533 112.533 113.790 -1.257 RESID 78 (S): C 177.156 177.156 173.494 3.662 RESID 78 (S): CA 58.639 58.639 58.483 0.155 RESID 78 (S): CB 64.208 64.208 64.615 -0.407 RESID 78 (S): H 7.156 7.156 8.325 -1.169 RESID 79 (T): N 120.551 120.551 115.336 5.215 RESID 79 (T): C 175.763 175.763 173.538 2.225 RESID 79 (T): CA 61.328 61.328 61.263 0.065 RESID 79 (T): CB 68.647 68.647 71.328 -2.681 RESID 79 (T): H 9.267 9.267 8.069 1.198 RESID 80 (S): N 121.280 121.280 121.153 0.127 RESID 80 (S): C 175.743 175.743 172.709 3.034 RESID 80 (S): CA 56.164 56.164 56.935 -0.771 RESID 80 (S): CB 63.221 63.221 64.594 -1.373 RESID 80 (S): H 8.120 8.120 8.286 -0.166 RESID 81 (P): C 177.654 177.654 176.419 1.235 RESID 81 (P): CA 65.399 65.399 64.440 0.959 RESID 81 (P): CB 31.382 31.382 31.983 -0.601 RESID 82 (A): N 117.927 117.927 119.809 -1.882 RESID 82 (A): C 177.077 177.077 176.463 0.614 RESID 82 (A): CA 51.430 51.430 51.388 0.042 RESID 82 (A): CB 18.023 18.023 19.559 -1.536 RESID 82 (A): H 7.961 7.961 8.116 -0.155 RESID 83 (K): N 115.449 115.449 114.789 0.660 RESID 83 (K): C 175.206 175.206 175.020 0.186 RESID 83 (K): CA 55.841 55.841 56.787 -0.946 RESID 83 (K): CB 29.460 29.460 30.671 -1.211 RESID 83 (K): H 7.984 7.984 8.086 -0.102 RESID 84 (D): N 112.242 112.242 113.850 -1.608 RESID 84 (D): C 175.823 175.823 175.520 0.303 RESID 84 (D): CA 52.291 52.291 54.013 -1.722 RESID 84 (D): CB 40.596 40.596 40.951 -0.355 RESID 84 (D): H 7.670 7.670 8.228 -0.558 RESID 85 (S): N 113.554 113.554 112.685 0.869 RESID 85 (S): C 172.897 172.897 172.694 0.203 RESID 85 (S): CA 57.132 57.132 57.053 0.079 RESID 85 (S): CB 65.347 65.347 66.136 -0.789 RESID 85 (S): H 7.271 7.271 7.421 -0.150 RESID 86 (L): N 121.426 121.426 120.729 0.697 RESID 86 (L): C 176.400 176.400 175.789 0.611 RESID 86 (L): CA 54.550 54.550 54.105 0.445 RESID 86 (L): CB 44.020 44.020 45.248 -1.228 RESID 86 (L): H 9.179 9.179 8.079 1.100 RESID 87 (S): N 117.927 117.927 117.665 0.262 RESID 87 (S): C 174.808 174.808 175.576 -0.768 RESID 87 (S): CA 56.056 56.056 56.132 -0.076 RESID 87 (S): CB 65.644 65.644 64.933 0.711 RESID 87 (S): H 8.305 8.305 8.914 -0.609 RESID 88 (F): N 122.592 122.592 124.472 -1.880 RESID 88 (F): C 176.798 176.798 176.782 0.016 RESID 88 (F): CA 60.468 60.468 59.128 1.340 RESID 88 (F): CB 37.160 37.160 38.095 -0.935 RESID 88 (F): H 9.850 9.850 8.960 0.890 RESID 89 (E): N 117.782 117.782 120.307 -2.525 RESID 89 (E): C 178.490 178.490 178.428 0.062 RESID 89 (E): CA 60.145 60.145 59.391 0.754 RESID 89 (E): CB 28.048 28.048 28.533 -0.485 RESID 89 (E): H 8.233 8.233 6.795 1.438 RESID 90 (D): N 121.572 121.572 119.687 1.885 RESID 90 (D): C 177.714 177.714 178.701 -0.987 RESID 90 (D): CA 57.025 57.025 56.957 0.068 RESID 90 (D): CB 41.699 41.699 40.328 1.371 RESID 90 (D): H 7.691 7.691 8.224 -0.533 RESID 91 (F): N 121.135 121.135 120.646 0.489 RESID 91 (F): C 176.460 176.460 177.297 -0.837 RESID 91 (F): CA 60.037 60.037 61.276 -1.239 RESID 91 (F): CB 39.201 39.201 39.318 -0.117 RESID 91 (F): H 8.214 8.214 7.954 0.260 RESID 92 (L): N 118.365 118.365 120.238 -1.873 RESID 92 (L): C 179.187 179.187 178.382 0.805 RESID 92 (L): CA 57.132 57.132 57.980 -0.848 RESID 92 (L): CB 40.276 40.276 41.647 -1.371 RESID 92 (L): H 8.189 8.189 7.962 0.227 RESID 93 (D): N 120.843 120.843 119.309 1.534 RESID 93 (D): C 177.336 177.336 178.755 -1.419 RESID 93 (D): CA 57.240 57.240 57.515 -0.275 RESID 93 (D): CB 39.864 39.864 40.712 -0.848 RESID 93 (D): H 7.640 7.640 7.836 -0.196 RESID 94 (L): N 122.447 122.447 121.215 1.232 RESID 94 (L): C 177.853 177.853 178.056 -0.203 RESID 94 (L): CA 57.563 57.563 57.220 0.343 RESID 94 (L): CB 40.670 40.670 41.099 -0.429 RESID 94 (L): H 7.480 7.480 7.389 0.091 RESID 95 (L): N 116.907 116.907 119.227 -2.320 RESID 95 (L): C 180.923 180.923 178.683 2.240 RESID 95 (L): CA 57.240 57.240 57.680 -0.440 RESID 95 (L): CB 40.328 40.328 41.248 -0.920 RESID 95 (L): H 7.892 7.892 7.502 0.390 RESID 96 (S): N 116.032 116.032 114.467 1.565 RESID 96 (S): C 176.343 176.343 176.789 -0.446 RESID 96 (S): H 8.410 8.410 7.629 0.781 RESID 97 (V): N 119.385 119.385 121.397 -2.012 RESID 97 (V): C 176.280 176.280 177.993 -1.713 RESID 97 (V): CA 65.026 65.026 66.320 -1.294 RESID 97 (V): CB 30.051 30.051 31.758 -1.707 RESID 97 (V): H 7.255 7.255 7.479 -0.224 RESID 98 (F): N 116.761 116.761 117.664 -0.903 RESID 98 (F): C 176.206 176.206 176.213 -0.007 RESID 98 (F): CA 60.197 60.197 59.520 0.676 RESID 98 (F): CB 38.894 38.894 39.018 -0.124 RESID 98 (F): H 7.151 7.151 7.831 -0.680 RESID 99 (S): N 115.449 115.449 114.755 0.694 RESID 99 (S): C 177.006 177.006 175.014 1.992 RESID 99 (S): CA 58.486 58.486 60.073 -1.587 RESID 99 (S): CB 63.834 63.834 64.352 -0.518 RESID 99 (S): H 7.270 7.270 7.713 -0.443 RESID 100 (D): C 177.042 177.042 177.343 -0.301 RESID 100 (D): CA 56.179 56.179 54.953 1.226 RESID 100 (D): CB 40.236 40.236 43.072 -2.836 RESID 101 (T): N 111.076 111.076 116.899 -5.823 RESID 101 (T): C 174.909 174.909 175.004 -0.095 RESID 101 (T): CA 62.052 62.052 65.319 -3.267 RESID 101 (T): CB 68.486 68.486 69.004 -0.518 RESID 101 (T): H 8.147 8.147 7.531 0.616 RESID 102 (A): N 124.196 124.196 124.634 -0.438 RESID 102 (A): C 176.760 176.760 176.801 -0.041 RESID 102 (A): CA 51.503 51.503 51.859 -0.356 RESID 102 (A): CB 18.292 18.292 18.069 0.223 RESID 102 (A): H 6.801 6.801 7.365 -0.564 RESID 103 (T): N 111.513 111.513 117.838 -6.325 RESID 103 (T): C 173.925 173.925 174.279 -0.354 RESID 103 (T): CA 59.311 59.311 59.827 -0.516 RESID 103 (T): CB 67.581 67.581 68.581 -1.000 RESID 103 (T): H 6.254 6.254 7.578 -1.324 RESID 104 (P): C 178.402 178.402 178.830 -0.428 RESID 104 (P): CA 65.134 65.134 66.719 -1.585 RESID 104 (P): CB 30.549 30.549 31.697 -1.148 RESID 105 (D): N 116.469 116.469 116.621 -0.152 RESID 105 (D): C 178.059 178.059 178.635 -0.576 RESID 105 (D): CA 56.868 56.868 57.180 -0.312 RESID 105 (D): CB 39.346 39.346 40.113 -0.767 RESID 105 (D): H 8.341 8.341 8.744 -0.403 RESID 106 (I): N 122.738 122.738 118.926 3.812 RESID 106 (I): C 178.111 178.111 177.985 0.126 RESID 106 (I): CA 63.250 63.250 62.930 0.320 RESID 106 (I): CB 36.749 36.749 36.696 0.053 RESID 106 (I): H 7.443 7.443 8.081 -0.638 RESID 107 (K): N 119.677 119.677 121.314 -1.637 RESID 107 (K): C 178.667 178.667 178.830 -0.163 RESID 107 (K): CA 60.053 60.053 60.319 -0.266 RESID 107 (K): CB 33.061 33.061 32.505 0.556 RESID 107 (K): H 7.599 7.599 8.680 -1.081 RESID 108 (S): N 113.117 113.117 115.855 -2.738 RESID 108 (S): C 175.513 175.513 176.593 -1.080 RESID 108 (S): CA 61.857 61.857 62.212 -0.355 RESID 108 (S): CB 63.068 63.068 62.523 0.545 RESID 108 (S): H 8.470 8.470 8.225 0.245 RESID 109 (H): N 123.175 123.175 123.193 -0.018 RESID 109 (H): C 178.143 178.143 177.497 0.646 RESID 109 (H): CA 59.272 59.272 60.324 -1.052 RESID 109 (H): CB 29.880 29.880 30.056 -0.176 RESID 109 (H): H 7.991 7.991 7.711 0.280 RESID 110 (Y): N 115.595 115.595 118.264 -2.669 RESID 110 (Y): C 177.946 177.946 177.932 0.014 RESID 110 (Y): CA 63.475 63.475 61.218 2.257 RESID 110 (Y): CB 37.757 37.757 37.723 0.034 RESID 110 (Y): H 8.060 8.060 8.249 -0.189 RESID 111 (A): N 122.009 122.009 122.064 -0.055 RESID 111 (A): C 175.937 175.937 179.227 -3.290 RESID 111 (A): CA 55.194 55.194 54.897 0.297 RESID 111 (A): CB 17.798 17.798 17.526 0.272 RESID 111 (A): H 8.293 8.293 8.458 -0.165 RESID 112 (F): N 116.615 116.615 119.372 -2.757 RESID 112 (F): C 175.710 175.710 177.395 -1.685 RESID 112 (F): CA 61.706 61.706 61.062 0.644 RESID 112 (F): CB 38.140 38.140 38.639 -0.499 RESID 112 (F): H 7.589 7.589 8.218 -0.629 RESID 113 (R): N 113.262 113.262 118.692 -5.430 RESID 113 (R): C 179.471 179.471 178.467 1.004 RESID 113 (R): CA 58.196 58.196 59.046 -0.850 RESID 113 (R): CB 28.974 28.974 30.610 -1.636 RESID 113 (R): H 7.090 7.090 7.213 -0.123 RESID 114 (I): N 120.843 120.843 119.741 1.102 RESID 114 (I): C 176.198 176.198 177.769 -1.571 RESID 114 (I): CA 64.422 64.422 65.008 -0.586 RESID 114 (I): CB 35.688 35.688 38.384 -2.696 RESID 114 (I): H 7.703 7.703 8.108 -0.405 RESID 115 (F): N 117.636 117.636 116.000 1.636 RESID 115 (F): C 173.157 173.157 176.091 -2.934 RESID 115 (F): CA 54.471 54.471 59.258 -4.787 RESID 115 (F): CB 35.927 35.927 38.752 -2.825 RESID 115 (F): H 7.185 7.185 8.531 -1.346 RESID 116 (D): N 118.365 118.365 119.020 -0.655 RESID 116 (D): C 176.437 176.437 177.666 -1.229 RESID 116 (D): CA 50.861 50.861 53.832 -2.971 RESID 116 (D): CB 37.014 37.014 40.079 -3.065 RESID 116 (D): H 6.856 6.856 7.371 -0.515 RESID 117 (F): N 121.864 121.864 128.157 -6.293 RESID 117 (F): C 176.620 176.620 175.596 1.024 RESID 117 (F): CA 62.410 62.410 61.434 0.976 RESID 117 (F): CB 39.254 39.254 39.510 -0.256 RESID 117 (F): H 7.462 7.462 8.041 -0.579 RESID 118 (D): N 114.866 114.866 115.761 -0.895 RESID 118 (D): C 176.206 176.206 176.039 0.167 RESID 118 (D): CA 52.534 52.534 55.542 -3.008 RESID 118 (D): CB 39.212 39.212 40.423 -1.211 RESID 118 (D): H 8.048 8.048 8.306 -0.258 RESID 119 (D): N 116.761 116.761 116.276 0.485 RESID 119 (D): C 175.386 175.386 175.987 -0.601 RESID 119 (D): CA 56.364 56.364 55.640 0.724 RESID 119 (D): CB 40.075 40.075 39.454 0.621 RESID 119 (D): H 8.144 8.144 7.879 0.265 RESID 120 (D): N 119.094 119.094 117.498 1.596 RESID 120 (D): C 178.404 178.404 177.305 1.099 RESID 120 (D): CA 53.933 53.933 54.965 -1.032 RESID 120 (D): CB 40.928 40.928 41.810 -0.882 RESID 120 (D): H 8.124 8.124 8.464 -0.340 RESID 121 (G): N 115.303 115.303 108.213 7.090 RESID 121 (G): C 173.571 173.571 174.239 -0.668 RESID 121 (G): CA 45.172 45.172 45.081 0.091 RESID 121 (G): H 10.971 10.971 8.773 2.198 RESID 122 (T): N 110.930 110.930 117.899 -6.969 RESID 122 (T): C 173.029 173.029 173.952 -0.923 RESID 122 (T): CA 59.944 59.944 62.568 -2.623 RESID 122 (T): CB 72.345 72.345 70.476 1.869 RESID 122 (T): H 7.728 7.728 8.224 -0.496 RESID 123 (L): N 125.508 125.508 123.910 1.598 RESID 123 (L): C 175.815 175.815 175.660 0.155 RESID 123 (L): CA 53.373 53.373 53.383 -0.010 RESID 123 (L): CB 39.905 39.905 45.245 -5.340 RESID 123 (L): H 9.627 9.627 8.168 1.459 RESID 124 (N): N 123.904 123.904 120.800 3.104 RESID 124 (N): CA 49.532 49.532 51.353 -1.821 RESID 124 (N): CB 39.315 39.315 40.192 -0.877 RESID 124 (N): H 8.700 8.700 8.714 -0.014 RESID 125 (R): C 178.331 178.331 178.600 -0.269 RESID 125 (R): CA 60.901 60.901 60.513 0.388 RESID 125 (R): CB 29.268 29.268 30.030 -0.762 RESID 126 (E): N 120.114 120.114 119.434 0.680 RESID 126 (E): C 179.537 179.537 178.863 0.674 RESID 126 (E): CA 59.291 59.291 59.338 -0.047 RESID 126 (E): CB 27.994 27.994 29.221 -1.228 RESID 126 (E): H 7.679 7.679 8.606 -0.927 RESID 127 (D): N 122.009 122.009 119.960 2.049 RESID 127 (D): C 180.544 180.544 178.584 1.960 RESID 127 (D): CA 58.102 58.102 57.513 0.589 RESID 127 (D): CB 40.578 40.578 40.233 0.345 RESID 127 (D): H 8.242 8.242 9.193 -0.951 RESID 128 (L): C 178.251 178.251 178.796 -0.545 RESID 128 (L): CA 57.114 57.114 57.717 -0.603 RESID 128 (L): CB 41.148 41.148 41.703 -0.555 RESID 129 (S): N 116.324 116.324 113.696 2.628 RESID 129 (S): C 176.599 176.599 176.953 -0.354 RESID 129 (S): CA 61.113 61.113 60.994 0.119 RESID 129 (S): CB 62.531 62.531 62.262 0.269 RESID 129 (S): H 8.293 8.293 7.840 0.453 RESID 130 (R): N 122.155 122.155 121.418 0.737 RESID 130 (R): C 179.087 179.087 178.327 0.760 RESID 130 (R): CA 58.961 58.961 58.742 0.219 RESID 130 (R): CB 27.751 27.751 30.289 -2.538 RESID 130 (R): H 7.590 7.590 7.610 -0.020 RESID 131 (L): N 122.447 122.447 121.827 0.620 RESID 131 (L): C 178.570 178.570 178.543 0.027 RESID 131 (L): CA 58.854 58.854 57.998 0.856 RESID 131 (L): CB 41.661 41.661 41.984 -0.323 RESID 131 (L): H 8.307 8.307 7.670 0.637 RESID 132 (V): N 118.802 118.802 115.874 2.928 RESID 132 (V): C 178.948 178.948 177.121 1.827 RESID 132 (V): CA 66.493 66.493 66.828 -0.335 RESID 132 (V): CB 30.693 30.693 31.502 -0.809 RESID 132 (V): H 8.438 8.438 8.499 -0.061 RESID 133 (N): N 119.677 119.677 119.264 0.413 RESID 133 (N): C 177.953 177.953 177.631 0.322 RESID 133 (N): CA 55.949 55.949 55.838 0.111 RESID 133 (N): CB 37.883 37.883 38.077 -0.194 RESID 133 (N): H 8.057 8.057 7.666 0.391 RESID 134 (C): N 118.219 118.219 119.065 -0.846 RESID 134 (C): C 176.122 176.122 177.401 -1.279 RESID 134 (C): CA 62.189 62.189 63.770 -1.581 RESID 134 (C): CB 26.929 26.929 27.491 -0.562 RESID 134 (C): H 7.851 7.851 8.012 -0.161 RESID 135 (L): N 117.782 117.782 118.884 -1.102 RESID 135 (L): C 178.231 178.231 179.183 -0.952 RESID 135 (L): CA 56.164 56.164 57.344 -1.181 RESID 135 (L): CB 41.312 41.312 41.763 -0.451 RESID 135 (L): H 7.691 7.691 7.801 -0.110 RESID 136 (T): N 109.763 109.763 113.993 -4.230 RESID 136 (T): C 175.724 175.724 175.319 0.405 RESID 136 (T): CA 62.297 62.297 65.565 -3.268 RESID 136 (T): CB 69.800 69.800 69.214 0.586 RESID 136 (T): H 7.785 7.785 7.859 -0.074 RESID 137 (G): N 110.638 110.638 108.485 2.153 RESID 137 (G): C 174.231 174.231 172.306 1.925 RESID 137 (G): CA 45.190 45.190 44.862 0.327 RESID 137 (G): H 7.797 7.797 7.812 -0.015 RESID 138 (E): N 120.260 120.260 122.716 -2.456 RESID 138 (E): C 177.043 177.043 177.764 -0.721 RESID 138 (E): CA 56.487 56.487 57.622 -1.135 RESID 138 (E): CB 29.716 29.716 30.003 -0.287 RESID 138 (E): H 8.239 8.239 7.753 0.486 RESID 139 (G): N 109.909 109.909 112.077 -2.168 RESID 139 (G): C 174.400 174.400 173.096 1.304 RESID 139 (G): CA 45.005 45.005 44.988 0.017 RESID 139 (G): H 8.221 8.221 8.809 -0.588 RESID 141 (D): C 176.480 176.480 176.644 -0.164 RESID 141 (D): CA 54.640 54.640 54.966 -0.326 RESID 141 (D): CB 40.384 40.384 41.118 -0.734 RESID 142 (T): N 112.242 112.242 113.290 -1.048 RESID 142 (T): C 174.251 174.251 174.874 -0.623 RESID 142 (T): CA 61.436 61.436 62.350 -0.914 RESID 142 (T): CB 69.364 69.364 69.344 0.020 RESID 142 (T): H 7.585 7.585 7.743 -0.158 RESID 143 (R): N 123.467 123.467 119.816 3.651 RESID 143 (R): C 176.360 176.360 175.246 1.114 RESID 143 (R): CA 55.734 55.734 57.155 -1.421 RESID 143 (R): CB 29.933 29.933 28.824 1.109 RESID 143 (R): H 7.833 7.833 8.468 -0.635 RESID 144 (L): N 124.342 124.342 122.840 1.502 RESID 144 (L): C 177.614 177.614 175.657 1.957 RESID 144 (L): CA 54.335 54.335 53.169 1.167 RESID 144 (L): CB 42.518 42.518 45.704 -3.186 RESID 144 (L): H 8.377 8.377 8.132 0.245 RESID 145 (S): N 119.385 119.385 117.419 1.966 RESID 145 (S): C 174.748 174.748 173.499 1.249 RESID 145 (S): CA 57.132 57.132 59.520 -2.388 RESID 145 (S): CB 64.882 64.882 63.586 1.296 RESID 145 (S): H 8.935 8.935 8.524 0.411 RESID 147 (S): C 177.296 177.296 176.199 1.097 RESID 147 (S): CA 60.665 60.665 61.111 -0.446 RESID 147 (S): CB 62.108 62.108 62.478 -0.370 RESID 148 (E): N 124.488 124.488 121.232 3.256 RESID 148 (E): C 179.525 179.525 178.717 0.808 RESID 148 (E): CA 58.639 58.639 58.870 -0.231 RESID 148 (E): CB 29.607 29.607 28.945 0.662 RESID 148 (E): H 7.645 7.645 8.436 -0.791 RESID 149 (M): N 120.260 120.260 119.649 0.611 RESID 149 (M): C 177.117 177.117 177.835 -0.718 RESID 149 (M): CA 58.501 58.501 56.905 1.596 RESID 149 (M): CB 31.418 31.418 32.249 -0.831 RESID 149 (M): H 8.630 8.630 8.048 0.582 RESID 150 (K): N 119.239 119.239 120.050 -0.811 RESID 150 (K): C 178.012 178.012 178.817 -0.805 RESID 150 (K): CA 59.607 59.607 59.711 -0.103 RESID 150 (K): CB 31.378 31.378 32.316 -0.938 RESID 150 (K): H 7.733 7.733 7.893 -0.160 RESID 151 (Q): N 116.907 116.907 117.184 -0.277 RESID 151 (Q): C 178.172 178.172 178.613 -0.441 RESID 151 (Q): CA 58.316 58.316 57.584 0.732 RESID 151 (Q): CB 28.107 28.107 28.335 -0.229 RESID 151 (Q): H 7.513 7.513 7.728 -0.215 RESID 152 (L): N 120.989 120.989 122.728 -1.739 RESID 152 (L): C 179.226 179.226 178.605 0.621 RESID 152 (L): CA 58.150 58.150 58.172 -0.022 RESID 152 (L): CB 40.993 40.993 41.682 -0.689 RESID 152 (L): H 7.819 7.819 7.626 0.193 RESID 153 (I): N 119.823 119.823 118.578 1.245 RESID 153 (I): C 177.893 177.893 178.442 -0.549 RESID 153 (I): CA 65.309 65.309 63.784 1.525 RESID 153 (I): CB 36.866 36.866 36.227 0.639 RESID 153 (I): H 8.210 8.210 7.643 0.567 RESID 154 (D): N 120.114 120.114 120.958 -0.844 RESID 154 (D): C 179.605 179.605 178.959 0.646 RESID 154 (D): CA 57.453 57.453 57.568 -0.115 RESID 154 (D): CB 38.949 38.949 39.962 -1.013 RESID 154 (D): H 8.581 8.581 8.005 0.576 RESID 155 (N): N 120.114 120.114 118.510 1.604 RESID 155 (N): C 177.813 177.813 177.962 -0.149 RESID 155 (N): CA 56.164 56.164 55.882 0.282 RESID 155 (N): CB 38.068 38.068 38.334 -0.266 RESID 155 (N): H 8.150 8.150 8.226 -0.076 RESID 156 (I): N 122.301 122.301 121.489 0.812 RESID 156 (I): C 180.182 180.182 178.211 1.971 RESID 156 (I): CA 65.202 65.202 65.632 -0.430 RESID 156 (I): CB 37.516 37.516 38.050 -0.534 RESID 156 (I): H 8.360 8.360 7.802 0.558 RESID 157 (L): N 121.864 121.864 120.379 1.485 RESID 157 (L): C 178.859 178.859 179.324 -0.465 RESID 157 (L): CA 58.101 58.101 58.239 -0.138 RESID 157 (L): CB 40.133 40.133 41.598 -1.465 RESID 157 (L): H 8.283 8.283 8.327 -0.044 RESID 158 (E): N 120.843 120.843 119.195 1.648 RESID 158 (E): C 179.062 179.062 179.298 -0.236 RESID 158 (E): CA 59.184 59.184 59.329 -0.145 RESID 158 (E): CB 28.687 28.687 29.654 -0.967 RESID 158 (E): H 8.465 8.465 8.275 0.190 RESID 159 (E): N 114.574 114.574 117.706 -3.132 RESID 159 (E): C 178.090 178.090 177.829 0.261 RESID 159 (E): CA 57.544 57.544 58.453 -0.909 RESID 159 (E): CB 30.115 30.115 29.738 0.377 RESID 159 (E): H 7.651 7.651 8.252 -0.601 RESID 160 (S): N 110.492 110.492 113.010 -2.518 RESID 160 (S): C 174.309 174.309 174.626 -0.317 RESID 160 (S): CA 59.252 59.252 59.850 -0.598 RESID 160 (S): CB 65.311 65.311 64.209 1.102 RESID 160 (S): H 7.670 7.670 8.037 -0.367 RESID 161 (D): N 120.551 120.551 121.067 -0.516 RESID 161 (D): C 177.190 177.190 175.954 1.236 RESID 161 (D): CA 52.417 52.417 54.301 -1.884 RESID 161 (D): CB 38.955 38.955 41.850 -2.895 RESID 161 (D): H 8.437 8.437 8.106 0.331 RESID 162 (I): N 126.820 126.820 121.768 5.052 RESID 162 (I): C 177.878 177.878 175.670 2.208 RESID 162 (I): CA 63.556 63.556 63.071 0.485 RESID 162 (I): CB 37.099 37.099 38.950 -1.851 RESID 162 (I): H 7.588 7.588 8.232 -0.644 RESID 163 (D): N 116.615 116.615 118.572 -1.957 RESID 163 (D): C 176.171 176.171 176.513 -0.342 RESID 163 (D): CA 53.253 53.253 55.119 -1.866 RESID 163 (D): CB 38.780 38.780 39.705 -0.924 RESID 163 (D): H 8.247 8.247 8.248 -0.001 RESID 164 (R): N 115.303 115.303 115.317 -0.014 RESID 164 (R): C 176.086 176.086 175.697 0.389 RESID 164 (R): CA 56.538 56.538 56.920 -0.382 RESID 164 (R): CB 25.527 25.527 28.587 -3.060 RESID 164 (R): H 7.597 7.597 8.244 -0.647 RESID 165 (D): N 120.551 120.551 116.336 4.215 RESID 165 (D): C 177.731 177.731 177.395 0.336 RESID 165 (D): CA 53.636 53.636 55.336 -1.700 RESID 165 (D): CB 40.311 40.311 40.417 -0.106 RESID 165 (D): H 8.603 8.603 8.294 0.309 RESID 166 (G): N 114.283 114.283 107.122 7.161 RESID 166 (G): C 173.220 173.220 173.748 -0.528 RESID 166 (G): CA 44.931 44.931 45.226 -0.295 RESID 166 (G): H 10.434 10.434 8.743 1.691 RESID 167 (T): N 110.201 110.201 111.170 -0.969 RESID 167 (T): C 173.793 173.793 173.085 0.708 RESID 167 (T): CA 59.054 59.054 60.452 -1.398 RESID 167 (T): CB 72.483 72.483 72.221 0.262 RESID 167 (T): H 8.087 8.087 8.388 -0.301 RESID 168 (I): N 124.779 124.779 123.034 1.745 RESID 168 (I): C 175.685 175.685 175.168 0.517 RESID 168 (I): CA 59.077 59.077 60.270 -1.193 RESID 168 (I): CB 38.406 38.406 40.313 -1.907 RESID 168 (I): H 9.275 9.275 8.175 1.100 RESID 169 (N): N 109.180 109.180 125.084 -15.904 RESID 169 (N): C 175.095 175.095 175.952 -0.857 RESID 169 (N): CA 50.952 50.952 51.400 -0.448 RESID 169 (N): CB 38.206 38.206 39.811 -1.605 RESID 169 (N): H 9.154 9.154 8.463 0.691 RESID 170 (L): N 120.697 120.697 119.684 1.013 RESID 170 (L): C 178.160 178.160 178.136 0.024 RESID 170 (L): CA 58.382 58.382 57.802 0.580 RESID 170 (L): CB 40.478 40.478 41.312 -0.834 RESID 170 (L): H 8.162 8.162 8.379 -0.217 RESID 171 (S): N 114.283 114.283 114.219 0.064 RESID 171 (S): C 178.124 178.124 176.998 1.126 RESID 171 (S): CA 60.901 60.901 61.538 -0.638 RESID 171 (S): CB 62.358 62.358 62.667 -0.309 RESID 171 (S): H 7.812 7.812 8.341 -0.529 RESID 172 (E): N 124.050 124.050 121.852 2.198 RESID 172 (E): C 179.334 179.334 178.988 0.346 RESID 172 (E): CA 58.842 58.842 59.120 -0.278 RESID 172 (E): CB 28.784 28.784 29.596 -0.812 RESID 172 (E): H 8.540 8.540 9.045 -0.505 RESID 173 (F): N 121.864 121.864 121.164 0.700 RESID 173 (F): C 176.340 176.340 177.271 -0.931 RESID 173 (F): CA 61.172 61.172 61.664 -0.492 RESID 173 (F): CB 39.661 39.661 39.374 0.287 RESID 173 (F): H 8.738 8.738 8.564 0.174 RESID 174 (Q): N 117.198 117.198 118.593 -1.395 RESID 174 (Q): C 178.868 178.868 177.861 1.007 RESID 174 (Q): CA 59.069 59.069 59.157 -0.088 RESID 174 (Q): CB 27.520 27.520 28.566 -1.046 RESID 174 (Q): H 8.912 8.912 8.063 0.849 RESID 175 (H): N 120.697 120.697 118.425 2.272 RESID 175 (H): C 177.236 177.236 178.427 -1.191 RESID 175 (H): CA 59.715 59.715 58.668 1.047 RESID 175 (H): CB 29.579 29.579 29.941 -0.362 RESID 175 (H): H 8.165 8.165 7.437 0.728 RESID 176 (V): N 117.927 117.927 120.119 -2.192 RESID 176 (V): C 178.749 178.749 178.811 -0.062 RESID 176 (V): CA 65.632 65.632 66.337 -0.705 RESID 176 (V): CB 30.616 30.616 31.588 -0.972 RESID 176 (V): H 7.654 7.654 8.423 -0.769 RESID 177 (I): N 117.636 117.636 117.266 0.370 RESID 177 (I): C 178.331 178.331 176.625 1.706 RESID 177 (I): CA 62.512 62.512 63.541 -1.029 RESID 177 (I): CB 35.259 35.259 37.155 -1.896 RESID 177 (I): H 7.540 7.540 7.737 -0.197 RESID 178 (S): C 174.450 174.450 174.418 0.032 RESID 178 (S): CA 60.450 60.450 57.942 2.508 RESID 178 (S): CB 62.849 62.849 62.768 0.081 RESID 179 (R): N 118.073 118.073 121.950 -3.877 RESID 179 (R): C 176.778 176.778 175.726 1.052 RESID 179 (R): CA 55.196 55.196 56.869 -1.673 RESID 179 (R): CB 29.291 29.291 32.189 -2.898 RESID 179 (R): H 6.975 6.975 7.427 -0.452 RESID 180 (S): N 117.927 117.927 114.184 3.743 RESID 180 (S): CA 55.949 55.949 56.206 -0.257 RESID 180 (S): CB 63.786 63.786 65.176 -1.390 RESID 180 (S): H 7.391 7.391 7.603 -0.212 RESID 183 (F): C 176.466 176.466 177.483 -1.017 RESID 183 (F): CA 57.576 57.576 59.309 -1.733 RESID 183 (F): CB 39.466 39.466 38.313 1.153 RESID 184 (A): N 123.904 123.904 122.396 1.508 RESID 184 (A): CA 55.030 55.030 54.716 0.314 RESID 184 (A): CB 18.190 18.190 18.501 -0.311 RESID 184 (A): H 8.032 8.032 7.610 0.422 RESID 188 (K): C 175.805 175.805 175.923 -0.118 RESID 188 (K): CA 56.150 56.150 59.135 -2.985 RESID 188 (K): CB 31.554 31.554 32.756 -1.202 RESID 189 (I): N 122.155 122.155 117.637 4.518 RESID 189 (I): C 175.725 175.725 175.116 0.609 RESID 189 (I): CA 60.541 60.541 59.913 0.628 RESID 189 (I): CB 37.939 37.939 38.483 -0.545 RESID 189 (I): H 7.940 7.940 8.214 -0.274 RESID 190 (V): N 125.945 125.945 125.971 -0.026 RESID 190 (V): C 174.938 174.938 175.027 -0.089 RESID 190 (V): CA 61.870 61.870 61.646 0.224 RESID 190 (V): CB 31.892 31.892 34.871 -2.979 RESID 190 (V): H 8.076 8.076 8.374 -0.298 N HA C CA CB H RESID 10 (K): ----- ----- 1.139 1.440 -0.355 ----- RESID 11 (E): 0.666 ----- 0.441 0.914 -0.674 0.714 RESID 12 (L): 1.611 ----- -0.137 -0.361 -0.538 -0.305 RESID 13 (L): -0.685 ----- 0.955 -0.057 -0.096 0.767 RESID 14 (A): -0.797 ----- 0.417 -0.019 -0.415 0.024 RESID 15 (E): -0.210 ----- 0.946 -0.078 -1.155 -0.080 RESID 16 (Y): -0.742 ----- 0.674 -0.540 -0.980 0.776 RESID 17 (Q): 2.913 ----- -0.429 0.608 0.099 0.647 RESID 18 (D): -2.741 ----- 0.380 -1.047 -0.337 -0.152 RESID 19 (L): -2.124 ----- 0.434 0.804 0.937 -1.122 RESID 20 (T): -5.001 ----- -2.610 -2.908 1.024 -0.636 RESID 21 (F): -4.809 ----- -0.112 -1.998 -1.797 -0.145 RESID 22 (L): 0.064 ----- -0.161 0.076 2.143 -0.344 RESID 23 (T): -7.433 ----- 1.189 -1.764 1.223 0.374 RESID 24 (K): 1.661 ----- -0.421 3.159 -2.150 0.297 RESID 25 (Q): -5.060 ----- 1.120 -0.099 -1.474 -0.122 RESID 26 (E): -0.583 ----- 0.347 -0.360 0.776 -0.396 RESID 27 (I): 4.519 ----- -0.385 2.495 0.330 0.721 RESID 28 (L): -1.865 ----- 1.794 -0.028 -0.976 0.306 RESID 29 (L): 1.309 ----- 0.482 0.052 -0.759 -0.256 RESID 30 (A): 1.252 ----- 0.397 -0.014 0.029 0.083 RESID 31 (H): -0.726 ----- 0.082 2.338 0.590 0.380 RESID 32 (R): 2.411 ----- 0.849 0.371 -0.951 0.182 RESID 33 (R): -0.206 ----- -0.358 -0.064 -0.771 0.803 RESID 34 (F): 3.516 ----- 0.037 0.999 0.947 0.691 RESID 35 (C): -4.396 ----- -0.040 2.445 0.066 0.318 RESID 36 (E): -3.168 ----- -0.339 -0.842 -0.728 -0.360 RESID 37 (L): -0.362 ----- -0.423 -1.643 -1.389 -0.199 RESID 38 (L): 0.366 ----- 0.489 0.246 -1.906 -0.272 RESID 40 (Q): ----- ----- -0.515 0.400 -0.433 ----- RESID 41 (E): -0.890 ----- -0.655 -0.084 -1.397 0.686 RESID 42 (Q): 1.385 ----- -1.908 -0.327 0.913 0.497 RESID 43 (R): -3.975 ----- -0.245 0.034 -1.058 -0.264 RESID 44 (S): -1.198 ----- -0.438 -1.258 0.169 -0.294 RESID 45 (V): ----- ----- 0.677 1.963 -1.556 ----- RESID 46 (E): -0.966 ----- 1.729 0.711 -0.980 0.164 RESID 47 (S): 0.400 ----- 2.451 0.276 -1.520 -0.004 RESID 48 (S): 1.941 ----- 0.364 -0.060 -0.046 0.832 RESID 49 (L): 0.324 ----- -1.096 -0.171 -2.151 -1.003 RESID 50 (R): -1.270 ----- 0.031 -1.628 -0.800 -0.726 RESID 51 (A): 2.431 ----- 0.895 1.155 0.037 -0.423 RESID 52 (Q): -1.422 ----- 0.003 -1.327 -0.046 -0.096 RESID 53 (V): 3.575 ----- -0.240 -0.039 0.597 0.872 RESID 54 (P): ----- ----- 0.879 -1.179 -0.037 ----- RESID 55 (F): -2.111 ----- 0.232 -4.523 -3.308 -1.129 RESID 56 (E): -0.059 ----- 0.219 0.474 0.119 0.544 RESID 57 (Q): -2.757 ----- -0.018 -1.389 1.183 -1.104 RESID 58 (I): 3.294 ----- -1.266 -0.661 -1.010 -0.250 RESID 59 (L): -1.429 ----- -0.261 -0.233 -1.109 0.846 RESID 60 (S): -3.326 ----- 0.267 -1.005 1.428 -0.325 RESID 61 (L): 1.679 ----- 1.766 1.759 -2.647 0.399 RESID 62 (P): ----- ----- -0.197 0.075 -0.978 ----- RESID 63 (E): -0.930 ----- -2.886 0.390 -1.464 1.218 RESID 64 (L): -3.284 ----- -0.984 -1.968 2.280 -0.515 RESID 65 (K): -1.490 ----- -0.913 1.047 -0.888 0.309 RESID 66 (A): ----- ----- -0.562 -2.442 -0.605 ----- RESID 67 (N): 5.527 ----- 1.874 0.729 1.711 0.547 RESID 68 (P): ----- ----- 1.652 0.016 -0.300 ----- RESID 69 (F): 2.400 ----- 0.693 -0.138 -0.487 1.232 RESID 70 (K): -2.455 ----- -2.115 0.484 -0.799 -0.503 RESID 71 (E): 0.388 ----- -0.158 1.005 -1.212 -0.148 RESID 72 (R): 0.250 ----- -0.932 -2.595 -1.580 -0.008 RESID 73 (I): -2.140 ----- -0.285 0.459 -0.797 -0.554 RESID 74 (C): -2.129 ----- -2.218 2.391 -2.176 -0.615 RESID 75 (R): -5.419 ----- 0.610 -0.163 -0.764 -0.638 RESID 76 (V): -0.466 ----- -0.373 -0.628 -0.925 0.171 RESID 77 (F): -3.346 ----- -1.157 0.336 -1.232 -0.632 RESID 78 (S): -1.257 ----- 3.662 0.155 -0.407 -1.169 RESID 79 (T): 5.215 ----- 2.225 0.065 -2.681 1.198 RESID 80 (S): 0.127 ----- 3.034 -0.771 -1.373 -0.166 RESID 81 (P): ----- ----- 1.235 0.959 -0.601 ----- RESID 82 (A): -1.882 ----- 0.614 0.042 -1.536 -0.155 RESID 83 (K): 0.660 ----- 0.186 -0.946 -1.211 -0.102 RESID 84 (D): -1.608 ----- 0.303 -1.722 -0.355 -0.558 RESID 85 (S): 0.869 ----- 0.203 0.079 -0.789 -0.150 RESID 86 (L): 0.697 ----- 0.611 0.445 -1.228 1.100 RESID 87 (S): 0.262 ----- -0.768 -0.076 0.711 -0.609 RESID 88 (F): -1.880 ----- 0.016 1.340 -0.935 0.890 RESID 89 (E): -2.525 ----- 0.062 0.754 -0.485 1.438 RESID 90 (D): 1.885 ----- -0.987 0.068 1.371 -0.533 RESID 91 (F): 0.489 ----- -0.837 -1.239 -0.117 0.260 RESID 92 (L): -1.873 ----- 0.805 -0.848 -1.371 0.227 RESID 93 (D): 1.534 ----- -1.419 -0.275 -0.848 -0.196 RESID 94 (L): 1.232 ----- -0.203 0.343 -0.429 0.091 RESID 95 (L): -2.320 ----- 2.240 -0.440 -0.920 0.390 RESID 96 (S): 1.565 ----- -0.446 ----- ----- 0.781 RESID 97 (V): -2.012 ----- -1.713 -1.294 -1.707 -0.224 RESID 98 (F): -0.903 ----- -0.007 0.676 -0.124 -0.680 RESID 99 (S): 0.694 ----- 1.992 -1.587 -0.518 -0.443 RESID 100 (D): ----- ----- -0.301 1.226 -2.836 ----- RESID 101 (T): -5.823 ----- -0.095 -3.267 -0.518 0.616 RESID 102 (A): -0.438 ----- -0.041 -0.356 0.223 -0.564 RESID 103 (T): -6.325 ----- -0.354 -0.516 -1.000 -1.324 RESID 104 (P): ----- ----- -0.428 -1.585 -1.148 ----- RESID 105 (D): -0.152 ----- -0.576 -0.312 -0.767 -0.403 RESID 106 (I): 3.812 ----- 0.126 0.320 0.053 -0.638 RESID 107 (K): -1.637 ----- -0.163 -0.266 0.556 -1.081 RESID 108 (S): -2.738 ----- -1.080 -0.355 0.545 0.245 RESID 109 (H): -0.018 ----- 0.646 -1.052 -0.176 0.280 RESID 110 (Y): -2.669 ----- 0.014 2.257 0.034 -0.189 RESID 111 (A): -0.055 ----- -3.290 0.297 0.272 -0.165 RESID 112 (F): -2.757 ----- -1.685 0.644 -0.499 -0.629 RESID 113 (R): -5.430 ----- 1.004 -0.850 -1.636 -0.123 RESID 114 (I): 1.102 ----- -1.571 -0.586 -2.696 -0.405 RESID 115 (F): 1.636 ----- -2.934 -4.787 -2.825 -1.346 RESID 116 (D): -0.655 ----- -1.229 -2.971 -3.065 -0.515 RESID 117 (F): -6.293 ----- 1.024 0.976 -0.256 -0.579 RESID 118 (D): -0.895 ----- 0.167 -3.008 -1.211 -0.258 RESID 119 (D): 0.485 ----- -0.601 0.724 0.621 0.265 RESID 120 (D): 1.596 ----- 1.099 -1.032 -0.882 -0.340 RESID 121 (G): 7.090 ----- -0.668 0.091 ----- 2.198 RESID 122 (T): -6.969 ----- -0.923 -2.623 1.869 -0.496 RESID 123 (L): 1.598 ----- 0.155 -0.010 -5.340 1.459 RESID 124 (N): 3.104 ----- ----- -1.821 -0.877 -0.014 RESID 125 (R): ----- ----- -0.269 0.388 -0.762 ----- RESID 126 (E): 0.680 ----- 0.674 -0.047 -1.228 -0.927 RESID 127 (D): 2.049 ----- 1.960 0.589 0.345 -0.951 RESID 128 (L): ----- ----- -0.545 -0.603 -0.555 ----- RESID 129 (S): 2.628 ----- -0.354 0.119 0.269 0.453 RESID 130 (R): 0.737 ----- 0.760 0.219 -2.538 -0.020 RESID 131 (L): 0.620 ----- 0.027 0.856 -0.323 0.637 RESID 132 (V): 2.928 ----- 1.827 -0.335 -0.809 -0.061 RESID 133 (N): 0.413 ----- 0.322 0.111 -0.194 0.391 RESID 134 (C): -0.846 ----- -1.279 -1.581 -0.562 -0.161 RESID 135 (L): -1.102 ----- -0.952 -1.181 -0.451 -0.110 RESID 136 (T): -4.230 ----- 0.405 -3.268 0.586 -0.074 RESID 137 (G): 2.153 ----- 1.925 0.327 ----- -0.015 RESID 138 (E): -2.456 ----- -0.721 -1.135 -0.287 0.486 RESID 139 (G): -2.168 ----- 1.304 0.017 ----- -0.588 RESID 141 (D): ----- ----- -0.164 -0.326 -0.734 ----- RESID 142 (T): -1.048 ----- -0.623 -0.914 0.020 -0.158 RESID 143 (R): 3.651 ----- 1.114 -1.421 1.109 -0.635 RESID 144 (L): 1.502 ----- 1.957 1.167 -3.186 0.245 RESID 145 (S): 1.966 ----- 1.249 -2.388 1.296 0.411 RESID 147 (S): ----- ----- 1.097 -0.446 -0.370 ----- RESID 148 (E): 3.256 ----- 0.808 -0.231 0.662 -0.791 RESID 149 (M): 0.611 ----- -0.718 1.596 -0.831 0.582 RESID 150 (K): -0.811 ----- -0.805 -0.103 -0.938 -0.160 RESID 151 (Q): -0.277 ----- -0.441 0.732 -0.229 -0.215 RESID 152 (L): -1.739 ----- 0.621 -0.022 -0.689 0.193 RESID 153 (I): 1.245 ----- -0.549 1.525 0.639 0.567 RESID 154 (D): -0.844 ----- 0.646 -0.115 -1.013 0.576 RESID 155 (N): 1.604 ----- -0.149 0.282 -0.266 -0.076 RESID 156 (I): 0.812 ----- 1.971 -0.430 -0.534 0.558 RESID 157 (L): 1.485 ----- -0.465 -0.138 -1.465 -0.044 RESID 158 (E): 1.648 ----- -0.236 -0.145 -0.967 0.190 RESID 159 (E): -3.132 ----- 0.261 -0.909 0.377 -0.601 RESID 160 (S): -2.518 ----- -0.317 -0.598 1.102 -0.367 RESID 161 (D): -0.516 ----- 1.236 -1.884 -2.895 0.331 RESID 162 (I): 5.052 ----- 2.208 0.485 -1.851 -0.644 RESID 163 (D): -1.957 ----- -0.342 -1.866 -0.924 -0.001 RESID 164 (R): -0.014 ----- 0.389 -0.382 -3.060 -0.647 RESID 165 (D): 4.215 ----- 0.336 -1.700 -0.106 0.309 RESID 166 (G): 7.161 ----- -0.528 -0.295 ----- 1.691 RESID 167 (T): -0.969 ----- 0.708 -1.398 0.262 -0.301 RESID 168 (I): 1.745 ----- 0.517 -1.193 -1.907 1.100 RESID 169 (N): -15.904 ----- -0.857 -0.448 -1.605 0.691 RESID 170 (L): 1.013 ----- 0.024 0.580 -0.834 -0.217 RESID 171 (S): 0.064 ----- 1.126 -0.638 -0.309 -0.529 RESID 172 (E): 2.198 ----- 0.346 -0.278 -0.812 -0.505 RESID 173 (F): 0.700 ----- -0.931 -0.492 0.287 0.174 RESID 174 (Q): -1.395 ----- 1.007 -0.088 -1.046 0.849 RESID 175 (H): 2.272 ----- -1.191 1.047 -0.362 0.728 RESID 176 (V): -2.192 ----- -0.062 -0.705 -0.972 -0.769 RESID 177 (I): 0.370 ----- 1.706 -1.029 -1.896 -0.197 RESID 178 (S): ----- ----- 0.032 2.508 0.081 ----- RESID 179 (R): -3.877 ----- 1.052 -1.673 -2.898 -0.452 RESID 180 (S): 3.743 ----- ----- -0.257 -1.390 -0.212 RESID 183 (F): ----- ----- -1.017 -1.733 1.153 ----- RESID 184 (A): 1.508 ----- ----- 0.314 -0.311 0.422 RESID 188 (K): ----- ----- -0.118 -2.985 -1.202 ----- RESID 189 (I): 4.518 ----- 0.609 0.628 -0.545 -0.274 RESID 190 (V): -0.026 ----- -0.089 0.224 -2.979 -0.298 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 157 Average Difference: 0.301 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 171 Average Difference: -0.097 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 173 Average Difference: 0.285 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 169 Average Difference: 0.647 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 157 Average Difference: 0.004 +/- 0.619 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 119.301 -2.248 RESID 9 (S): C 174.637 174.637 175.441 -0.804 RESID 9 (S): CA 57.078 57.078 57.394 -0.316 RESID 9 (S): CB 64.513 64.513 65.211 -0.698 RESID 9 (S): H 7.690 7.690 8.053 -0.363 RESID 10 (K): C 178.968 178.968 178.399 0.569 RESID 10 (K): CA 59.051 59.051 57.731 1.319 RESID 10 (K): CB 31.337 31.337 31.793 -0.456 RESID 11 (E): N 120.114 120.114 119.936 0.178 RESID 11 (E): C 178.968 178.968 178.362 0.606 RESID 11 (E): CA 59.607 59.607 58.570 1.037 RESID 11 (E): CB 27.967 27.967 28.969 -1.002 RESID 11 (E): H 8.720 8.720 7.510 1.210 RESID 12 (L): N 122.738 122.738 121.225 1.513 RESID 12 (L): C 178.749 178.749 178.968 -0.219 RESID 12 (L): CA 57.025 57.025 57.411 -0.386 RESID 12 (L): CB 41.114 41.114 41.673 -0.559 RESID 12 (L): H 7.613 7.613 7.965 -0.352 RESID 13 (L): N 118.510 118.510 119.302 -0.792 RESID 13 (L): C 178.788 178.788 178.122 0.666 RESID 13 (L): CA 57.670 57.670 57.696 -0.026 RESID 13 (L): CB 41.049 41.049 41.108 -0.059 RESID 13 (L): H 8.252 8.252 7.439 0.813 RESID 14 (A): N 119.968 119.968 120.822 -0.854 RESID 14 (A): C 180.023 180.023 179.536 0.487 RESID 14 (A): CA 54.542 54.542 54.641 -0.099 RESID 14 (A): CB 17.430 17.430 17.846 -0.416 RESID 14 (A): H 7.664 7.664 7.773 -0.109 RESID 15 (E): N 119.239 119.239 119.415 -0.176 RESID 15 (E): C 179.326 179.326 178.363 0.963 RESID 15 (E): CA 58.639 58.639 58.720 -0.081 RESID 15 (E): CB 28.443 28.443 29.574 -1.131 RESID 15 (E): H 7.501 7.501 7.555 -0.054 RESID 16 (Y): N 117.053 117.053 117.699 -0.646 RESID 16 (Y): C 178.868 178.868 178.156 0.712 RESID 16 (Y): CA 60.037 60.037 60.501 -0.464 RESID 16 (Y): CB 37.352 37.352 38.230 -0.877 RESID 16 (Y): H 8.156 8.156 7.346 0.810 RESID 17 (Q): N 121.718 121.718 118.626 3.092 RESID 17 (Q): C 176.938 176.938 177.523 -0.585 RESID 17 (Q): CA 58.531 58.531 58.203 0.328 RESID 17 (Q): CB 28.512 28.512 28.390 0.121 RESID 17 (Q): H 8.287 8.287 7.677 0.610 RESID 18 (D): N 117.636 117.636 120.399 -2.763 RESID 18 (D): C 177.336 177.336 176.969 0.367 RESID 18 (D): CA 55.593 55.593 56.667 -1.074 RESID 18 (D): CB 40.563 40.563 40.900 -0.337 RESID 18 (D): H 7.448 7.448 7.612 -0.164 RESID 19 (L): N 117.782 117.782 119.815 -2.033 RESID 19 (L): C 176.938 176.938 176.480 0.458 RESID 19 (L): CA 55.538 55.538 54.743 0.795 RESID 19 (L): CB 42.930 42.930 42.000 0.930 RESID 19 (L): H 7.444 7.444 8.570 -1.126 RESID 20 (T): N 109.763 109.763 114.804 -5.041 RESID 20 (T): C 173.096 173.096 175.662 -2.566 RESID 20 (T): CA 60.145 60.145 63.009 -2.864 RESID 20 (T): CB 71.461 71.461 70.437 1.024 RESID 20 (T): H 7.348 7.348 8.005 -0.657 RESID 21 (F): N 117.490 117.490 122.285 -4.795 RESID 21 (F): C 175.465 175.465 175.618 -0.153 RESID 21 (F): CA 56.810 56.810 58.542 -1.732 RESID 21 (F): CB 37.305 37.305 39.189 -1.884 RESID 21 (F): H 7.686 7.686 7.935 -0.249 RESID 22 (L): N 120.260 120.260 120.694 -0.434 RESID 22 (L): C 177.017 177.017 177.001 0.016 RESID 22 (L): CA 54.012 54.012 53.853 0.159 RESID 22 (L): CB 43.157 43.157 40.690 2.467 RESID 22 (L): H 7.350 7.350 7.750 -0.401 RESID 23 (T): N 111.076 111.076 118.100 -7.024 RESID 23 (T): C 176.002 176.002 174.822 1.180 RESID 23 (T): CA 60.468 60.468 62.170 -1.702 RESID 23 (T): CB 71.212 71.212 69.961 1.251 RESID 23 (T): H 8.666 8.666 8.158 0.508 RESID 24 (K): N 120.260 120.260 118.562 1.698 RESID 24 (K): C 178.231 178.231 178.619 -0.388 RESID 24 (K): CA 60.549 60.549 57.334 3.216 RESID 24 (K): CB 31.418 31.418 33.601 -2.183 RESID 24 (K): H 8.598 8.598 8.328 0.270 RESID 25 (Q): N 116.324 116.324 121.454 -5.130 RESID 25 (Q): C 179.047 179.047 177.901 1.146 RESID 25 (Q): CA 58.961 58.961 59.341 -0.380 RESID 25 (Q): CB 27.273 27.273 28.659 -1.386 RESID 25 (Q): H 8.390 8.390 8.552 -0.162 RESID 26 (E): N 119.677 119.677 120.238 -0.561 RESID 26 (E): C 179.804 179.804 179.545 0.259 RESID 26 (E): CA 59.069 59.069 59.422 -0.353 RESID 26 (E): CB 30.325 30.325 29.556 0.769 RESID 26 (E): H 7.644 7.644 7.837 -0.193 RESID 27 (I): N 123.613 123.613 119.024 4.589 RESID 27 (I): C 177.634 177.634 178.060 -0.426 RESID 27 (I): CA 65.309 65.309 62.721 2.588 RESID 27 (I): CB 37.072 37.072 36.771 0.301 RESID 27 (I): H 8.344 8.344 7.525 0.819 RESID 28 (L): N 120.697 120.697 122.663 -1.966 RESID 28 (L): C 180.620 180.620 178.817 1.803 RESID 28 (L): CA 58.101 58.101 58.201 -0.100 RESID 28 (L): CB 40.746 40.746 41.675 -0.929 RESID 28 (L): H 8.046 8.046 7.996 0.050 RESID 29 (L): N 121.426 121.426 119.933 1.493 RESID 29 (L): C 178.968 178.968 178.474 0.494 RESID 29 (L): CA 57.670 57.670 57.582 0.088 RESID 29 (L): CB 40.573 40.573 41.314 -0.741 RESID 29 (L): H 7.998 7.998 8.275 -0.277 RESID 30 (A): N 122.447 122.447 121.359 1.088 RESID 30 (A): C 179.804 179.804 179.357 0.447 RESID 30 (A): CA 55.196 55.196 55.215 -0.019 RESID 30 (A): CB 18.104 18.104 18.050 0.054 RESID 30 (A): H 8.380 8.380 8.199 0.181 RESID 31 (H): N 118.656 118.656 119.296 -0.640 RESID 31 (H): C 177.475 177.475 177.311 0.164 RESID 31 (H): CA 61.759 61.759 59.371 2.388 RESID 31 (H): CB 30.619 30.619 30.060 0.559 RESID 31 (H): H 8.760 8.760 8.410 0.350 RESID 32 (R): N 121.135 121.135 118.662 2.473 RESID 32 (R): C 179.366 179.366 178.544 0.822 RESID 32 (R): CA 59.607 59.607 59.238 0.369 RESID 32 (R): CB 28.965 28.965 29.920 -0.955 RESID 32 (R): H 7.926 7.926 7.643 0.283 RESID 33 (R): N 118.219 118.219 118.618 -0.399 RESID 33 (R): C 178.669 178.669 178.981 -0.312 RESID 33 (R): CA 59.148 59.148 59.234 -0.086 RESID 33 (R): CB 29.158 29.158 29.956 -0.798 RESID 33 (R): H 8.302 8.302 7.484 0.818 RESID 34 (F): N 120.989 120.989 117.327 3.662 RESID 34 (F): C 177.435 177.435 177.382 0.053 RESID 34 (F): CA 61.221 61.221 60.284 0.937 RESID 34 (F): CB 39.549 39.549 38.497 1.052 RESID 34 (F): H 8.675 8.675 8.174 0.501 RESID 35 (C): N 114.283 114.283 118.350 -4.067 RESID 35 (C): C 176.958 176.958 176.925 0.033 RESID 35 (C): CA 63.803 63.803 61.282 2.521 RESID 35 (C): CB 26.616 26.616 26.757 -0.141 RESID 35 (C): H 8.147 8.147 7.759 0.388 RESID 36 (E): N 116.615 116.615 119.977 -3.362 RESID 36 (E): C 177.276 177.276 177.654 -0.378 RESID 36 (E): CA 57.886 57.886 58.768 -0.882 RESID 36 (E): CB 28.634 28.634 29.355 -0.721 RESID 36 (E): H 7.237 7.237 7.578 -0.341 RESID 37 (L): N 116.615 116.615 117.190 -0.575 RESID 37 (L): C 176.778 176.778 177.402 -0.624 RESID 37 (L): CA 54.120 54.120 56.103 -1.984 RESID 37 (L): CB 40.759 40.759 42.167 -1.408 RESID 37 (L): H 7.188 7.188 7.462 -0.274 RESID 38 (L): N 119.531 119.531 119.263 0.268 RESID 38 (L): C 174.848 174.848 174.615 0.233 RESID 38 (L): CA 51.753 51.753 51.730 0.023 RESID 38 (L): CB 40.718 40.718 42.493 -1.776 RESID 38 (L): H 7.060 7.060 7.421 -0.361 RESID 40 (Q): C 177.754 177.754 178.281 -0.527 RESID 40 (Q): CA 59.266 59.266 59.016 0.250 RESID 40 (Q): CB 27.840 27.840 28.281 -0.441 RESID 41 (E): N 117.053 117.053 117.800 -0.747 RESID 41 (E): C 177.276 177.276 177.854 -0.578 RESID 41 (E): CA 58.208 58.208 58.269 -0.061 RESID 41 (E): CB 27.906 27.906 29.297 -1.391 RESID 41 (E): H 9.287 9.287 8.547 0.740 RESID 42 (Q): N 119.094 119.094 117.630 1.464 RESID 42 (Q): C 174.171 174.171 175.991 -1.820 RESID 42 (Q): CA 54.765 54.765 55.022 -0.257 RESID 42 (Q): CB 29.269 29.269 28.416 0.853 RESID 42 (Q): H 8.006 8.006 7.714 0.292 RESID 43 (R): N 115.157 115.157 119.227 -4.070 RESID 43 (R): C 176.221 176.221 176.125 0.096 RESID 43 (R): CA 57.132 57.132 57.098 0.034 RESID 43 (R): CB 29.178 29.178 30.428 -1.250 RESID 43 (R): H 7.039 7.039 7.461 -0.422 RESID 44 (S): N 114.720 114.720 115.719 -0.999 RESID 44 (S): C 175.505 175.505 175.960 -0.455 RESID 44 (S): CA 57.532 57.532 58.743 -1.211 RESID 44 (S): CB 63.911 63.911 63.755 0.156 RESID 44 (S): H 7.641 7.641 7.934 -0.293 RESID 45 (V): C 178.271 178.271 177.560 0.711 RESID 45 (V): CA 67.336 67.336 65.300 2.036 RESID 45 (V): CB 30.411 30.411 31.988 -1.577 RESID 46 (E): N 118.365 118.365 119.216 -0.851 RESID 46 (E): C 179.187 179.187 177.722 1.465 RESID 46 (E): CA 59.715 59.715 59.031 0.684 RESID 46 (E): CB 28.212 28.212 29.095 -0.883 RESID 46 (E): H 8.862 8.862 8.642 0.220 RESID 47 (S): N 114.137 114.137 113.775 0.362 RESID 47 (S): C 178.251 178.251 175.931 2.320 RESID 47 (S): CA 61.113 61.113 60.072 1.042 RESID 47 (S): CB 62.543 62.543 64.055 -1.512 RESID 47 (S): H 7.588 7.588 7.615 -0.027 RESID 48 (S): N 121.280 121.280 119.344 1.936 RESID 48 (S): C 176.102 176.102 175.783 0.319 RESID 48 (S): CA 61.544 61.544 61.437 0.107 RESID 48 (S): CB 63.348 63.348 63.393 -0.045 RESID 48 (S): H 8.785 8.785 7.757 1.028 RESID 49 (L): N 120.551 120.551 120.414 0.137 RESID 49 (L): C 177.555 177.555 178.748 -1.193 RESID 49 (L): CA 56.164 56.164 56.304 -0.140 RESID 49 (L): CB 40.180 40.180 42.293 -2.113 RESID 49 (L): H 7.216 7.216 8.225 -1.009 RESID 50 (R): N 116.469 116.469 117.731 -1.262 RESID 50 (R): C 175.942 175.942 175.854 0.088 RESID 50 (R): CA 54.765 54.765 56.449 -1.684 RESID 50 (R): CB 30.681 30.681 31.373 -0.692 RESID 50 (R): H 7.394 7.394 8.151 -0.757 RESID 51 (A): N 123.904 123.904 121.270 2.634 RESID 51 (A): C 176.778 176.778 175.866 0.912 RESID 51 (A): CA 52.291 52.291 51.114 1.177 RESID 51 (A): CB 21.048 21.048 21.050 -0.002 RESID 51 (A): H 7.263 7.263 7.582 -0.319 RESID 52 (Q): N 118.073 118.073 119.374 -1.301 RESID 52 (Q): C 175.524 175.524 175.519 0.005 RESID 52 (Q): CA 53.797 53.797 55.114 -1.317 RESID 52 (Q): CB 30.216 30.216 30.253 -0.037 RESID 52 (Q): H 8.283 8.283 8.377 -0.094 RESID 53 (V): N 124.925 124.925 120.618 4.307 RESID 53 (V): C 173.753 173.753 173.928 -0.175 RESID 53 (V): CA 58.854 58.854 59.261 -0.407 RESID 53 (V): CB 33.022 33.022 32.873 0.149 RESID 53 (V): H 9.093 9.093 8.047 1.046 RESID 54 (P): C 178.132 178.132 177.302 0.830 RESID 54 (P): CA 62.171 62.171 63.353 -1.182 RESID 54 (P): CB 32.256 32.256 32.308 -0.052 RESID 55 (F): N 120.406 120.406 122.905 -2.499 RESID 55 (F): C 177.236 177.236 177.277 -0.041 RESID 55 (F): CA 57.886 57.886 62.167 -4.281 RESID 55 (F): CB 36.267 36.267 39.366 -3.099 RESID 55 (F): H 7.897 7.897 8.983 -1.086 RESID 56 (E): N 117.636 117.636 117.935 -0.299 RESID 56 (E): C 178.410 178.410 178.403 0.007 RESID 56 (E): CA 60.145 60.145 59.598 0.547 RESID 56 (E): CB 28.377 28.377 28.176 0.201 RESID 56 (E): H 9.202 9.202 8.903 0.299 RESID 57 (Q): N 114.429 114.429 117.724 -3.295 RESID 57 (Q): C 178.012 178.012 178.289 -0.277 RESID 57 (Q): CA 57.347 57.347 58.564 -1.217 RESID 57 (Q): CB 29.353 29.353 28.068 1.285 RESID 57 (Q): H 7.332 7.332 8.593 -1.261 RESID 58 (I): N 120.989 120.989 118.180 2.809 RESID 58 (I): C 177.236 177.236 178.581 -1.345 RESID 58 (I): CA 60.791 60.791 62.191 -1.401 RESID 58 (I): CB 35.292 35.292 36.297 -1.005 RESID 58 (I): H 7.375 7.375 7.609 -0.234 RESID 59 (L): N 116.469 116.469 117.285 -0.816 RESID 59 (L): C 176.360 176.360 176.683 -0.323 RESID 59 (L): CA 56.379 56.379 56.398 -0.019 RESID 59 (L): CB 40.675 40.675 41.598 -0.923 RESID 59 (L): H 8.144 8.144 7.264 0.880 RESID 60 (S): N 110.347 110.347 112.591 -2.244 RESID 60 (S): C 174.708 174.708 175.232 -0.524 RESID 60 (S): CA 58.316 58.316 59.110 -0.794 RESID 60 (S): CB 64.074 64.074 63.096 0.978 RESID 60 (S): H 7.038 7.038 7.321 -0.283 RESID 61 (L): N 124.633 124.633 122.978 1.655 RESID 61 (L): C 176.599 176.599 174.745 1.854 RESID 61 (L): CA 53.689 53.689 52.025 1.664 RESID 61 (L): CB 39.403 39.403 42.700 -3.297 RESID 61 (L): H 7.674 7.674 7.207 0.467 RESID 62 (P): C 178.457 178.457 178.716 -0.259 RESID 62 (P): CA 65.328 65.328 65.289 0.039 RESID 62 (P): CB 30.910 30.910 31.909 -0.999 RESID 63 (E): N 117.198 117.198 118.223 -1.025 RESID 63 (E): C 176.280 176.280 179.249 -2.969 RESID 63 (E): CA 59.694 59.694 59.342 0.353 RESID 63 (E): CB 27.724 27.724 29.197 -1.473 RESID 63 (E): H 10.005 10.005 8.803 1.202 RESID 64 (L): N 115.595 115.595 119.004 -3.409 RESID 64 (L): C 178.197 178.197 179.191 -0.994 RESID 64 (L): CA 54.261 54.261 56.288 -2.027 RESID 64 (L): CB 43.794 43.794 41.595 2.199 RESID 64 (L): H 7.347 7.347 7.970 -0.623 RESID 65 (K): N 119.677 119.677 121.296 -1.619 RESID 65 (K): C 176.891 176.891 177.816 -0.925 RESID 65 (K): CA 59.957 59.957 58.990 0.967 RESID 65 (K): CB 31.530 31.530 32.445 -0.915 RESID 65 (K): H 7.841 7.841 7.586 0.255 RESID 66 (A): C 176.503 176.503 177.136 -0.633 RESID 66 (A): CA 50.826 50.826 53.159 -2.333 RESID 66 (A): CB 18.095 18.095 18.652 -0.557 RESID 67 (N): N 123.467 123.467 118.216 5.251 RESID 67 (N): C 175.955 175.955 173.966 1.989 RESID 67 (N): CA 50.930 50.930 50.397 0.533 RESID 67 (N): CB 40.190 40.190 38.557 1.633 RESID 67 (N): H 7.847 7.847 7.329 0.518 RESID 68 (P): C 176.918 176.918 174.964 1.954 RESID 68 (P): CA 63.893 63.893 63.704 0.189 RESID 68 (P): CB 31.352 31.352 31.321 0.031 RESID 69 (F): N 116.178 116.178 112.907 3.271 RESID 69 (F): C 176.977 176.977 175.681 1.296 RESID 69 (F): CA 56.917 56.917 55.790 1.127 RESID 69 (F): CB 38.077 38.077 38.061 0.016 RESID 69 (F): H 9.006 9.006 7.373 1.633 RESID 70 (K): N 119.385 119.385 122.114 -2.729 RESID 70 (K): C 175.982 175.982 177.848 -1.866 RESID 70 (K): CA 60.468 60.468 59.898 0.570 RESID 70 (K): CB 31.026 31.026 31.955 -0.929 RESID 70 (K): H 7.693 7.693 8.000 -0.307 RESID 71 (E): N 120.406 120.406 119.969 0.437 RESID 71 (E): C 179.007 179.007 179.091 -0.084 RESID 71 (E): CA 60.576 60.576 59.617 0.959 RESID 71 (E): CB 28.082 28.082 29.295 -1.213 RESID 71 (E): H 8.549 8.549 8.751 -0.202 RESID 72 (R): N 119.677 119.677 119.633 0.044 RESID 72 (R): C 178.112 178.112 179.026 -0.914 RESID 72 (R): CA 56.487 56.487 59.183 -2.696 RESID 72 (R): CB 28.707 28.707 30.301 -1.594 RESID 72 (R): H 7.495 7.495 7.432 0.063 RESID 73 (I): N 119.094 119.094 120.831 -1.737 RESID 73 (I): C 177.276 177.276 177.711 -0.435 RESID 73 (I): CA 66.063 66.063 65.480 0.583 RESID 73 (I): CB 37.229 37.229 37.894 -0.665 RESID 73 (I): H 8.535 8.535 8.657 -0.122 RESID 74 (C): N 115.157 115.157 117.321 -2.164 RESID 74 (C): C 174.848 174.848 176.938 -2.090 RESID 74 (C): CA 65.094 65.094 62.233 2.861 RESID 74 (C): CB 24.567 24.567 26.596 -2.029 RESID 74 (C): H 7.235 7.235 7.829 -0.594 RESID 75 (R): N 115.886 115.886 121.246 -5.360 RESID 75 (R): C 178.470 178.470 178.089 0.381 RESID 75 (R): CA 59.499 59.499 59.410 0.089 RESID 75 (R): CB 29.299 29.299 30.072 -0.773 RESID 75 (R): H 7.136 7.136 7.912 -0.776 RESID 76 (V): N 117.198 117.198 117.530 -0.332 RESID 76 (V): C 177.236 177.236 177.011 0.225 RESID 76 (V): CA 64.987 64.987 65.248 -0.261 RESID 76 (V): CB 30.847 30.847 31.847 -1.000 RESID 76 (V): H 8.043 8.043 8.028 0.015 RESID 77 (F): N 115.595 115.595 117.561 -1.966 RESID 77 (F): C 175.007 175.007 175.883 -0.876 RESID 77 (F): CA 60.468 60.468 59.267 1.201 RESID 77 (F): CB 38.786 38.786 40.382 -1.596 RESID 77 (F): H 7.436 7.436 7.689 -0.253 RESID 78 (S): N 112.533 112.533 113.817 -1.284 RESID 78 (S): C 177.156 177.156 174.092 3.064 RESID 78 (S): CA 58.639 58.639 58.643 -0.004 RESID 78 (S): CB 64.208 64.208 64.687 -0.479 RESID 78 (S): H 7.156 7.156 8.138 -0.982 RESID 79 (T): N 120.551 120.551 118.792 1.759 RESID 79 (T): C 175.763 175.763 173.731 2.032 RESID 79 (T): CA 61.328 61.328 61.123 0.205 RESID 79 (T): CB 68.647 68.647 69.805 -1.158 RESID 79 (T): H 9.267 9.267 8.253 1.014 RESID 80 (S): N 121.280 121.280 122.843 -1.563 RESID 80 (S): C 175.743 175.743 172.885 2.858 RESID 80 (S): CA 56.164 56.164 56.667 -0.503 RESID 80 (S): CB 63.221 63.221 64.538 -1.317 RESID 80 (S): H 8.120 8.120 8.360 -0.240 RESID 81 (P): C 177.654 177.654 176.429 1.225 RESID 81 (P): CA 65.399 65.399 64.389 1.010 RESID 81 (P): CB 31.382 31.382 32.026 -0.644 RESID 82 (A): N 117.927 117.927 119.786 -1.859 RESID 82 (A): C 177.077 177.077 176.476 0.601 RESID 82 (A): CA 51.430 51.430 51.342 0.088 RESID 82 (A): CB 18.023 18.023 19.615 -1.592 RESID 82 (A): H 7.961 7.961 8.088 -0.127 RESID 83 (K): N 115.449 115.449 115.027 0.422 RESID 83 (K): C 175.206 175.206 175.031 0.175 RESID 83 (K): CA 55.841 55.841 56.803 -0.962 RESID 83 (K): CB 29.460 29.460 30.658 -1.198 RESID 83 (K): H 7.984 7.984 8.008 -0.024 RESID 84 (D): N 112.242 112.242 114.608 -2.366 RESID 84 (D): C 175.823 175.823 175.903 -0.080 RESID 84 (D): CA 52.291 52.291 54.292 -2.001 RESID 84 (D): CB 40.596 40.596 40.916 -0.320 RESID 84 (D): H 7.670 7.670 8.140 -0.470 RESID 85 (S): N 113.554 113.554 113.134 0.420 RESID 85 (S): C 172.897 172.897 172.954 -0.057 RESID 85 (S): CA 57.132 57.132 57.244 -0.112 RESID 85 (S): CB 65.347 65.347 66.141 -0.794 RESID 85 (S): H 7.271 7.271 7.396 -0.125 RESID 86 (L): N 121.426 121.426 120.990 0.436 RESID 86 (L): C 176.400 176.400 175.914 0.486 RESID 86 (L): CA 54.550 54.550 54.014 0.536 RESID 86 (L): CB 44.020 44.020 45.643 -1.623 RESID 86 (L): H 9.179 9.179 8.053 1.126 RESID 87 (S): N 117.927 117.927 117.486 0.441 RESID 87 (S): C 174.808 174.808 175.528 -0.720 RESID 87 (S): CA 56.056 56.056 56.173 -0.117 RESID 87 (S): CB 65.644 65.644 64.767 0.877 RESID 87 (S): H 8.305 8.305 8.915 -0.610 RESID 88 (F): N 122.592 122.592 124.723 -2.131 RESID 88 (F): C 176.798 176.798 176.719 0.079 RESID 88 (F): CA 60.468 60.468 58.822 1.646 RESID 88 (F): CB 37.160 37.160 37.982 -0.822 RESID 88 (F): H 9.850 9.850 8.963 0.887 RESID 89 (E): N 117.782 117.782 120.551 -2.769 RESID 89 (E): C 178.490 178.490 178.488 0.002 RESID 89 (E): CA 60.145 60.145 59.394 0.751 RESID 89 (E): CB 28.048 28.048 28.552 -0.504 RESID 89 (E): H 8.233 8.233 6.997 1.236 RESID 90 (D): N 121.572 121.572 120.015 1.557 RESID 90 (D): C 177.714 177.714 178.882 -1.168 RESID 90 (D): CA 57.025 57.025 57.267 -0.242 RESID 90 (D): CB 41.699 41.699 40.570 1.129 RESID 90 (D): H 7.691 7.691 8.129 -0.438 RESID 91 (F): N 121.135 121.135 120.607 0.528 RESID 91 (F): C 176.460 176.460 177.230 -0.770 RESID 91 (F): CA 60.037 60.037 61.367 -1.330 RESID 91 (F): CB 39.201 39.201 39.272 -0.071 RESID 91 (F): H 8.214 8.214 7.851 0.363 RESID 92 (L): N 118.365 118.365 120.237 -1.872 RESID 92 (L): C 179.187 179.187 178.291 0.896 RESID 92 (L): CA 57.132 57.132 57.868 -0.736 RESID 92 (L): CB 40.276 40.276 41.716 -1.440 RESID 92 (L): H 8.189 8.189 8.051 0.138 RESID 93 (D): N 120.843 120.843 120.302 0.541 RESID 93 (D): C 177.336 177.336 178.851 -1.515 RESID 93 (D): CA 57.240 57.240 58.159 -0.919 RESID 93 (D): CB 39.864 39.864 40.839 -0.975 RESID 93 (D): H 7.640 7.640 8.183 -0.543 RESID 94 (L): N 122.447 122.447 120.911 1.536 RESID 94 (L): C 177.853 177.853 178.358 -0.505 RESID 94 (L): CA 57.563 57.563 57.621 -0.058 RESID 94 (L): CB 40.670 40.670 41.297 -0.627 RESID 94 (L): H 7.480 7.480 7.472 0.008 RESID 95 (L): N 116.907 116.907 119.625 -2.718 RESID 95 (L): C 180.923 180.923 178.882 2.041 RESID 95 (L): CA 57.240 57.240 57.857 -0.617 RESID 95 (L): CB 40.328 40.328 41.306 -0.978 RESID 95 (L): H 7.892 7.892 7.488 0.404 RESID 96 (S): N 116.032 116.032 114.528 1.504 RESID 96 (S): C 176.343 176.343 176.973 -0.630 RESID 96 (S): H 8.410 8.410 7.993 0.417 RESID 97 (V): N 119.385 119.385 121.441 -2.056 RESID 97 (V): C 176.280 176.280 177.640 -1.360 RESID 97 (V): CA 65.026 65.026 66.361 -1.335 RESID 97 (V): CB 30.051 30.051 31.756 -1.705 RESID 97 (V): H 7.255 7.255 8.107 -0.852 RESID 98 (F): N 116.761 116.761 116.061 0.700 RESID 98 (F): C 176.206 176.206 175.863 0.343 RESID 98 (F): CA 60.197 60.197 58.657 1.540 RESID 98 (F): CB 38.894 38.894 39.228 -0.334 RESID 98 (F): H 7.151 7.151 8.314 -1.163 RESID 99 (S): N 115.449 115.449 115.043 0.406 RESID 99 (S): C 177.006 177.006 175.137 1.869 RESID 99 (S): CA 58.486 58.486 60.380 -1.894 RESID 99 (S): CB 63.834 63.834 64.248 -0.414 RESID 99 (S): H 7.270 7.270 7.606 -0.336 RESID 100 (D): C 177.042 177.042 177.319 -0.277 RESID 100 (D): CA 56.179 56.179 55.150 1.029 RESID 100 (D): CB 40.236 40.236 42.516 -2.280 RESID 101 (T): N 111.076 111.076 116.556 -5.480 RESID 101 (T): C 174.909 174.909 174.891 0.018 RESID 101 (T): CA 62.052 62.052 64.499 -2.447 RESID 101 (T): CB 68.486 68.486 68.961 -0.475 RESID 101 (T): H 8.147 8.147 7.949 0.198 RESID 102 (A): N 124.196 124.196 124.704 -0.508 RESID 102 (A): C 176.760 176.760 176.768 -0.008 RESID 102 (A): CA 51.503 51.503 52.097 -0.594 RESID 102 (A): CB 18.292 18.292 17.956 0.336 RESID 102 (A): H 6.801 6.801 7.417 -0.616 RESID 103 (T): N 111.513 111.513 116.822 -5.309 RESID 103 (T): C 173.925 173.925 174.395 -0.470 RESID 103 (T): CA 59.311 59.311 59.230 0.082 RESID 103 (T): CB 67.581 67.581 68.817 -1.236 RESID 103 (T): H 6.254 6.254 7.656 -1.402 RESID 104 (P): C 178.402 178.402 178.409 -0.007 RESID 104 (P): CA 65.134 65.134 66.291 -1.157 RESID 104 (P): CB 30.549 30.549 31.647 -1.098 RESID 105 (D): N 116.469 116.469 116.484 -0.015 RESID 105 (D): C 178.059 178.059 178.519 -0.460 RESID 105 (D): CA 56.868 56.868 56.971 -0.103 RESID 105 (D): CB 39.346 39.346 40.366 -1.020 RESID 105 (D): H 8.341 8.341 8.532 -0.191 RESID 106 (I): N 122.738 122.738 119.711 3.027 RESID 106 (I): C 178.111 178.111 178.209 -0.098 RESID 106 (I): CA 63.250 63.250 62.452 0.798 RESID 106 (I): CB 36.749 36.749 36.629 0.120 RESID 106 (I): H 7.443 7.443 7.535 -0.092 RESID 107 (K): N 119.677 119.677 121.396 -1.719 RESID 107 (K): C 178.667 178.667 178.805 -0.138 RESID 107 (K): CA 60.053 60.053 60.842 -0.789 RESID 107 (K): CB 33.061 33.061 32.651 0.409 RESID 107 (K): H 7.599 7.599 8.844 -1.245 RESID 108 (S): N 113.117 113.117 115.244 -2.127 RESID 108 (S): C 175.513 175.513 176.925 -1.412 RESID 108 (S): CA 61.857 61.857 62.028 -0.171 RESID 108 (S): CB 63.068 63.068 62.565 0.503 RESID 108 (S): H 8.470 8.470 8.100 0.370 RESID 109 (H): N 123.175 123.175 123.050 0.125 RESID 109 (H): C 178.143 178.143 177.719 0.424 RESID 109 (H): CA 59.272 59.272 60.179 -0.907 RESID 109 (H): CB 29.880 29.880 30.054 -0.174 RESID 109 (H): H 7.991 7.991 7.747 0.244 RESID 110 (Y): N 115.595 115.595 118.240 -2.645 RESID 110 (Y): C 177.946 177.946 177.914 0.032 RESID 110 (Y): CA 63.475 63.475 60.842 2.633 RESID 110 (Y): CB 37.757 37.757 37.862 -0.105 RESID 110 (Y): H 8.060 8.060 8.707 -0.647 RESID 111 (A): N 122.009 122.009 122.739 -0.730 RESID 111 (A): C 175.937 175.937 179.175 -3.238 RESID 111 (A): CA 55.194 55.194 55.138 0.056 RESID 111 (A): CB 17.798 17.798 17.897 -0.099 RESID 111 (A): H 8.293 8.293 8.669 -0.376 RESID 112 (F): N 116.615 116.615 119.895 -3.280 RESID 112 (F): C 175.710 175.710 177.436 -1.726 RESID 112 (F): CA 61.706 61.706 61.009 0.697 RESID 112 (F): CB 38.140 38.140 38.651 -0.511 RESID 112 (F): H 7.589 7.589 7.786 -0.197 RESID 113 (R): N 113.262 113.262 118.798 -5.536 RESID 113 (R): C 179.471 179.471 178.466 1.005 RESID 113 (R): CA 58.196 58.196 59.211 -1.015 RESID 113 (R): CB 28.974 28.974 30.241 -1.267 RESID 113 (R): H 7.090 7.090 7.431 -0.341 RESID 114 (I): N 120.843 120.843 119.295 1.548 RESID 114 (I): C 176.198 176.198 177.717 -1.519 RESID 114 (I): CA 64.422 64.422 64.709 -0.287 RESID 114 (I): CB 35.688 35.688 38.324 -2.636 RESID 114 (I): H 7.703 7.703 8.074 -0.371 RESID 115 (F): N 117.636 117.636 116.815 0.821 RESID 115 (F): C 173.157 173.157 176.120 -2.963 RESID 115 (F): CA 54.471 54.471 59.791 -5.320 RESID 115 (F): CB 35.927 35.927 38.852 -2.925 RESID 115 (F): H 7.185 7.185 8.572 -1.387 RESID 116 (D): N 118.365 118.365 119.658 -1.293 RESID 116 (D): C 176.437 176.437 177.695 -1.258 RESID 116 (D): CA 50.861 50.861 54.069 -3.208 RESID 116 (D): CB 37.014 37.014 39.940 -2.925 RESID 116 (D): H 6.856 6.856 7.377 -0.521 RESID 117 (F): N 121.864 121.864 128.120 -6.256 RESID 117 (F): C 176.620 176.620 175.021 1.599 RESID 117 (F): CA 62.410 62.410 61.245 1.165 RESID 117 (F): CB 39.254 39.254 39.245 0.009 RESID 117 (F): H 7.462 7.462 7.979 -0.517 RESID 118 (D): N 114.866 114.866 114.782 0.084 RESID 118 (D): C 176.206 176.206 176.074 0.132 RESID 118 (D): CA 52.534 52.534 55.424 -2.890 RESID 118 (D): CB 39.212 39.212 40.158 -0.946 RESID 118 (D): H 8.048 8.048 8.224 -0.176 RESID 119 (D): N 116.761 116.761 116.258 0.503 RESID 119 (D): C 175.386 175.386 176.104 -0.718 RESID 119 (D): CA 56.364 56.364 55.646 0.718 RESID 119 (D): CB 40.075 40.075 39.472 0.603 RESID 119 (D): H 8.144 8.144 7.947 0.197 RESID 120 (D): N 119.094 119.094 117.377 1.717 RESID 120 (D): C 178.404 178.404 177.344 1.060 RESID 120 (D): CA 53.933 53.933 54.916 -0.983 RESID 120 (D): CB 40.928 40.928 41.687 -0.759 RESID 120 (D): H 8.124 8.124 8.576 -0.452 RESID 121 (G): N 115.303 115.303 107.851 7.452 RESID 121 (G): C 173.571 173.571 174.270 -0.699 RESID 121 (G): CA 45.172 45.172 44.966 0.206 RESID 121 (G): H 10.971 10.971 8.811 2.160 RESID 122 (T): N 110.930 110.930 118.957 -8.027 RESID 122 (T): C 173.029 173.029 173.539 -0.510 RESID 122 (T): CA 59.944 59.944 63.179 -3.235 RESID 122 (T): CB 72.345 72.345 70.429 1.916 RESID 122 (T): H 7.728 7.728 8.062 -0.334 RESID 123 (L): N 125.508 125.508 121.789 3.719 RESID 123 (L): C 175.815 175.815 175.551 0.264 RESID 123 (L): CA 53.373 53.373 53.318 0.055 RESID 123 (L): CB 39.905 39.905 45.863 -5.958 RESID 123 (L): H 9.627 9.627 8.061 1.566 RESID 124 (N): N 123.904 123.904 120.174 3.730 RESID 124 (N): CA 49.532 49.532 50.798 -1.266 RESID 124 (N): CB 39.315 39.315 40.336 -1.021 RESID 124 (N): H 8.700 8.700 8.479 0.221 RESID 125 (R): C 178.331 178.331 178.427 -0.096 RESID 125 (R): CA 60.901 60.901 60.880 0.021 RESID 125 (R): CB 29.268 29.268 30.046 -0.778 RESID 126 (E): N 120.114 120.114 119.530 0.584 RESID 126 (E): C 179.537 179.537 179.367 0.170 RESID 126 (E): CA 59.291 59.291 59.410 -0.119 RESID 126 (E): CB 27.994 27.994 29.252 -1.258 RESID 126 (E): H 7.679 7.679 8.599 -0.920 RESID 127 (D): N 122.009 122.009 121.044 0.965 RESID 127 (D): C 180.544 180.544 178.581 1.963 RESID 127 (D): CA 58.102 58.102 57.221 0.881 RESID 127 (D): CB 40.578 40.578 40.334 0.244 RESID 127 (D): H 8.242 8.242 9.175 -0.933 RESID 128 (L): C 178.251 178.251 179.008 -0.757 RESID 128 (L): CA 57.114 57.114 58.066 -0.952 RESID 128 (L): CB 41.148 41.148 41.899 -0.751 RESID 129 (S): N 116.324 116.324 114.625 1.699 RESID 129 (S): C 176.599 176.599 177.366 -0.767 RESID 129 (S): CA 61.113 61.113 61.609 -0.496 RESID 129 (S): CB 62.531 62.531 62.541 -0.010 RESID 129 (S): H 8.293 8.293 8.438 -0.145 RESID 130 (R): N 122.155 122.155 121.743 0.412 RESID 130 (R): C 179.087 179.087 178.453 0.634 RESID 130 (R): CA 58.961 58.961 58.732 0.229 RESID 130 (R): CB 27.751 27.751 30.142 -2.391 RESID 130 (R): H 7.590 7.590 7.513 0.077 RESID 131 (L): N 122.447 122.447 121.828 0.619 RESID 131 (L): C 178.570 178.570 178.489 0.081 RESID 131 (L): CA 58.854 58.854 58.360 0.494 RESID 131 (L): CB 41.661 41.661 42.266 -0.605 RESID 131 (L): H 8.307 8.307 7.690 0.617 RESID 132 (V): N 118.802 118.802 114.823 3.979 RESID 132 (V): C 178.948 178.948 177.356 1.592 RESID 132 (V): CA 66.493 66.493 66.388 0.105 RESID 132 (V): CB 30.693 30.693 31.731 -1.038 RESID 132 (V): H 8.438 8.438 8.618 -0.180 RESID 133 (N): N 119.677 119.677 119.537 0.140 RESID 133 (N): C 177.953 177.953 177.458 0.495 RESID 133 (N): CA 55.949 55.949 55.833 0.116 RESID 133 (N): CB 37.883 37.883 38.111 -0.228 RESID 133 (N): H 8.057 8.057 7.686 0.371 RESID 134 (C): N 118.219 118.219 119.185 -0.966 RESID 134 (C): C 176.122 176.122 177.414 -1.292 RESID 134 (C): CA 62.189 62.189 64.083 -1.894 RESID 134 (C): CB 26.929 26.929 27.541 -0.612 RESID 134 (C): H 7.851 7.851 8.017 -0.166 RESID 135 (L): N 117.782 117.782 118.800 -1.018 RESID 135 (L): C 178.231 178.231 179.161 -0.930 RESID 135 (L): CA 56.164 56.164 57.365 -1.201 RESID 135 (L): CB 41.312 41.312 41.612 -0.300 RESID 135 (L): H 7.691 7.691 7.880 -0.189 RESID 136 (T): N 109.763 109.763 113.708 -3.945 RESID 136 (T): C 175.724 175.724 175.298 0.426 RESID 136 (T): CA 62.297 62.297 65.485 -3.188 RESID 136 (T): CB 69.800 69.800 69.237 0.563 RESID 136 (T): H 7.785 7.785 7.880 -0.095 RESID 137 (G): N 110.638 110.638 108.390 2.248 RESID 137 (G): C 174.231 174.231 172.415 1.816 RESID 137 (G): CA 45.190 45.190 44.748 0.442 RESID 137 (G): H 7.797 7.797 7.873 -0.076 RESID 138 (E): N 120.260 120.260 124.062 -3.802 RESID 138 (E): C 177.043 177.043 177.760 -0.717 RESID 138 (E): CA 56.487 56.487 57.835 -1.348 RESID 138 (E): CB 29.716 29.716 30.205 -0.489 RESID 138 (E): H 8.239 8.239 7.790 0.449 RESID 139 (G): N 109.909 109.909 112.211 -2.302 RESID 139 (G): C 174.400 174.400 173.371 1.029 RESID 139 (G): CA 45.005 45.005 44.875 0.130 RESID 139 (G): H 8.221 8.221 8.869 -0.648 RESID 141 (D): C 176.480 176.480 176.687 -0.207 RESID 141 (D): CA 54.640 54.640 54.872 -0.232 RESID 141 (D): CB 40.384 40.384 41.107 -0.723 RESID 142 (T): N 112.242 112.242 113.260 -1.018 RESID 142 (T): C 174.251 174.251 174.820 -0.569 RESID 142 (T): CA 61.436 61.436 62.325 -0.889 RESID 142 (T): CB 69.364 69.364 69.296 0.068 RESID 142 (T): H 7.585 7.585 7.732 -0.147 RESID 143 (R): N 123.467 123.467 119.964 3.503 RESID 143 (R): C 176.360 176.360 175.388 0.972 RESID 143 (R): CA 55.734 55.734 57.111 -1.377 RESID 143 (R): CB 29.933 29.933 28.785 1.148 RESID 143 (R): H 7.833 7.833 8.449 -0.616 RESID 144 (L): N 124.342 124.342 122.975 1.367 RESID 144 (L): C 177.614 177.614 175.700 1.914 RESID 144 (L): CA 54.335 54.335 53.202 1.133 RESID 144 (L): CB 42.518 42.518 45.634 -3.116 RESID 144 (L): H 8.377 8.377 8.172 0.205 RESID 145 (S): N 119.385 119.385 117.268 2.117 RESID 145 (S): C 174.748 174.748 173.613 1.135 RESID 145 (S): CA 57.132 57.132 59.480 -2.348 RESID 145 (S): CB 64.882 64.882 63.697 1.185 RESID 145 (S): H 8.935 8.935 8.373 0.562 RESID 147 (S): C 177.296 177.296 176.166 1.130 RESID 147 (S): CA 60.665 60.665 61.086 -0.421 RESID 147 (S): CB 62.108 62.108 62.433 -0.325 RESID 148 (E): N 124.488 124.488 120.997 3.491 RESID 148 (E): C 179.525 179.525 178.714 0.811 RESID 148 (E): CA 58.639 58.639 58.870 -0.231 RESID 148 (E): CB 29.607 29.607 28.954 0.653 RESID 148 (E): H 7.645 7.645 8.467 -0.822 RESID 149 (M): N 120.260 120.260 119.765 0.495 RESID 149 (M): C 177.117 177.117 177.818 -0.701 RESID 149 (M): CA 58.501 58.501 57.025 1.476 RESID 149 (M): CB 31.418 31.418 32.225 -0.807 RESID 149 (M): H 8.630 8.630 7.880 0.750 RESID 150 (K): N 119.239 119.239 119.967 -0.728 RESID 150 (K): C 178.012 178.012 178.804 -0.792 RESID 150 (K): CA 59.607 59.607 59.729 -0.122 RESID 150 (K): CB 31.378 31.378 32.327 -0.949 RESID 150 (K): H 7.733 7.733 7.831 -0.098 RESID 151 (Q): N 116.907 116.907 117.044 -0.137 RESID 151 (Q): C 178.172 178.172 178.642 -0.470 RESID 151 (Q): CA 58.316 58.316 57.516 0.800 RESID 151 (Q): CB 28.107 28.107 28.337 -0.230 RESID 151 (Q): H 7.513 7.513 7.721 -0.208 RESID 152 (L): N 120.989 120.989 122.811 -1.822 RESID 152 (L): C 179.226 179.226 178.587 0.639 RESID 152 (L): CA 58.150 58.150 58.154 -0.004 RESID 152 (L): CB 40.993 40.993 41.713 -0.720 RESID 152 (L): H 7.819 7.819 7.644 0.175 RESID 153 (I): N 119.823 119.823 118.667 1.156 RESID 153 (I): C 177.893 177.893 178.432 -0.539 RESID 153 (I): CA 65.309 65.309 63.822 1.487 RESID 153 (I): CB 36.866 36.866 36.211 0.655 RESID 153 (I): H 8.210 8.210 7.687 0.523 RESID 154 (D): N 120.114 120.114 120.843 -0.729 RESID 154 (D): C 179.605 179.605 178.962 0.643 RESID 154 (D): CA 57.453 57.453 57.582 -0.129 RESID 154 (D): CB 38.949 38.949 39.948 -0.999 RESID 154 (D): H 8.581 8.581 8.024 0.557 RESID 155 (N): N 120.114 120.114 118.407 1.707 RESID 155 (N): C 177.813 177.813 177.961 -0.148 RESID 155 (N): CA 56.164 56.164 55.866 0.298 RESID 155 (N): CB 38.068 38.068 38.336 -0.268 RESID 155 (N): H 8.150 8.150 8.029 0.121 RESID 156 (I): N 122.301 122.301 121.438 0.863 RESID 156 (I): C 180.182 180.182 178.061 2.121 RESID 156 (I): CA 65.202 65.202 65.700 -0.498 RESID 156 (I): CB 37.516 37.516 38.032 -0.516 RESID 156 (I): H 8.360 8.360 7.767 0.593 RESID 157 (L): N 121.864 121.864 120.393 1.471 RESID 157 (L): C 178.859 178.859 179.312 -0.453 RESID 157 (L): CA 58.101 58.101 58.239 -0.138 RESID 157 (L): CB 40.133 40.133 41.571 -1.438 RESID 157 (L): H 8.283 8.283 8.384 -0.101 RESID 158 (E): N 120.843 120.843 119.125 1.718 RESID 158 (E): C 179.062 179.062 179.328 -0.266 RESID 158 (E): CA 59.184 59.184 59.314 -0.130 RESID 158 (E): CB 28.687 28.687 29.644 -0.957 RESID 158 (E): H 8.465 8.465 8.249 0.216 RESID 159 (E): N 114.574 114.574 117.725 -3.151 RESID 159 (E): C 178.090 178.090 177.749 0.341 RESID 159 (E): CA 57.544 57.544 58.397 -0.853 RESID 159 (E): CB 30.115 30.115 29.735 0.380 RESID 159 (E): H 7.651 7.651 8.208 -0.557 RESID 160 (S): N 110.492 110.492 113.158 -2.666 RESID 160 (S): C 174.309 174.309 174.327 -0.018 RESID 160 (S): CA 59.252 59.252 59.994 -0.742 RESID 160 (S): CB 65.311 65.311 64.289 1.022 RESID 160 (S): H 7.670 7.670 8.063 -0.393 RESID 161 (D): N 120.551 120.551 120.305 0.246 RESID 161 (D): C 177.190 177.190 176.121 1.069 RESID 161 (D): CA 52.417 52.417 54.304 -1.887 RESID 161 (D): CB 38.955 38.955 41.770 -2.815 RESID 161 (D): H 8.437 8.437 7.976 0.461 RESID 162 (I): N 126.820 126.820 122.073 4.747 RESID 162 (I): C 177.878 177.878 175.632 2.246 RESID 162 (I): CA 63.556 63.556 63.186 0.370 RESID 162 (I): CB 37.099 37.099 38.916 -1.817 RESID 162 (I): H 7.588 7.588 8.256 -0.668 RESID 163 (D): N 116.615 116.615 118.230 -1.615 RESID 163 (D): C 176.171 176.171 176.503 -0.332 RESID 163 (D): CA 53.253 53.253 55.067 -1.814 RESID 163 (D): CB 38.780 38.780 39.801 -1.021 RESID 163 (D): H 8.247 8.247 8.223 0.024 RESID 164 (R): N 115.303 115.303 115.325 -0.022 RESID 164 (R): C 176.086 176.086 175.815 0.271 RESID 164 (R): CA 56.538 56.538 56.922 -0.384 RESID 164 (R): CB 25.527 25.527 28.467 -2.940 RESID 164 (R): H 7.597 7.597 8.216 -0.619 RESID 165 (D): N 120.551 120.551 117.928 2.623 RESID 165 (D): C 177.731 177.731 177.724 0.007 RESID 165 (D): CA 53.636 53.636 55.266 -1.630 RESID 165 (D): CB 40.311 40.311 40.652 -0.341 RESID 165 (D): H 8.603 8.603 8.285 0.318 RESID 166 (G): N 114.283 114.283 106.726 7.557 RESID 166 (G): C 173.220 173.220 173.588 -0.368 RESID 166 (G): CA 44.931 44.931 45.155 -0.224 RESID 166 (G): H 10.434 10.434 8.750 1.684 RESID 167 (T): N 110.201 110.201 110.948 -0.747 RESID 167 (T): C 173.793 173.793 173.014 0.779 RESID 167 (T): CA 59.054 59.054 60.284 -1.230 RESID 167 (T): CB 72.483 72.483 72.280 0.203 RESID 167 (T): H 8.087 8.087 8.450 -0.363 RESID 168 (I): N 124.779 124.779 122.411 2.368 RESID 168 (I): C 175.685 175.685 174.970 0.715 RESID 168 (I): CA 59.077 59.077 60.204 -1.127 RESID 168 (I): CB 38.406 38.406 41.049 -2.643 RESID 168 (I): H 9.275 9.275 8.177 1.098 RESID 169 (N): N 109.180 109.180 124.506 -15.326 RESID 169 (N): C 175.095 175.095 175.881 -0.786 RESID 169 (N): CA 50.952 50.952 51.333 -0.381 RESID 169 (N): CB 38.206 38.206 39.831 -1.625 RESID 169 (N): H 9.154 9.154 8.320 0.834 RESID 170 (L): N 120.697 120.697 119.655 1.042 RESID 170 (L): C 178.160 178.160 177.982 0.178 RESID 170 (L): CA 58.382 58.382 57.674 0.708 RESID 170 (L): CB 40.478 40.478 41.254 -0.776 RESID 170 (L): H 8.162 8.162 8.228 -0.066 RESID 171 (S): N 114.283 114.283 113.767 0.516 RESID 171 (S): C 178.124 178.124 176.707 1.417 RESID 171 (S): CA 60.901 60.901 61.228 -0.327 RESID 171 (S): CB 62.358 62.358 62.370 -0.012 RESID 171 (S): H 7.812 7.812 8.167 -0.355 RESID 172 (E): N 124.050 124.050 121.570 2.480 RESID 172 (E): C 179.334 179.334 178.869 0.465 RESID 172 (E): CA 58.842 58.842 58.821 0.021 RESID 172 (E): CB 28.784 28.784 29.559 -0.775 RESID 172 (E): H 8.540 8.540 8.927 -0.387 RESID 173 (F): N 121.864 121.864 121.159 0.705 RESID 173 (F): C 176.340 176.340 177.160 -0.820 RESID 173 (F): CA 61.172 61.172 61.508 -0.336 RESID 173 (F): CB 39.661 39.661 39.326 0.335 RESID 173 (F): H 8.738 8.738 8.405 0.333 RESID 174 (Q): N 117.198 117.198 118.660 -1.462 RESID 174 (Q): C 178.868 178.868 177.935 0.933 RESID 174 (Q): CA 59.069 59.069 59.315 -0.246 RESID 174 (Q): CB 27.520 27.520 28.619 -1.099 RESID 174 (Q): H 8.912 8.912 8.122 0.790 RESID 175 (H): N 120.697 120.697 118.477 2.220 RESID 175 (H): C 177.236 177.236 178.271 -1.035 RESID 175 (H): CA 59.715 59.715 57.685 2.030 RESID 175 (H): CB 29.579 29.579 30.162 -0.583 RESID 175 (H): H 8.165 8.165 7.432 0.733 RESID 176 (V): N 117.927 117.927 119.836 -1.909 RESID 176 (V): C 178.749 178.749 178.441 0.308 RESID 176 (V): CA 65.632 65.632 66.254 -0.622 RESID 176 (V): CB 30.616 30.616 31.439 -0.823 RESID 176 (V): H 7.654 7.654 8.230 -0.576 RESID 177 (I): N 117.636 117.636 117.929 -0.293 RESID 177 (I): C 178.331 178.331 176.565 1.766 RESID 177 (I): CA 62.512 62.512 63.965 -1.453 RESID 177 (I): CB 35.259 35.259 36.985 -1.726 RESID 177 (I): H 7.540 7.540 7.833 -0.293 RESID 178 (S): C 174.450 174.450 175.016 -0.566 RESID 178 (S): CA 60.450 60.450 57.971 2.479 RESID 178 (S): CB 62.849 62.849 62.967 -0.118 RESID 179 (R): N 118.073 118.073 122.028 -3.955 RESID 179 (R): C 176.778 176.778 175.589 1.189 RESID 179 (R): CA 55.196 55.196 56.893 -1.697 RESID 179 (R): CB 29.291 29.291 31.538 -2.248 RESID 179 (R): H 6.975 6.975 7.622 -0.647 RESID 180 (S): N 117.927 117.927 113.519 4.408 RESID 180 (S): CA 55.949 55.949 56.233 -0.284 RESID 180 (S): CB 63.786 63.786 65.196 -1.410 RESID 180 (S): H 7.391 7.391 7.616 -0.225 RESID 183 (F): C 176.466 176.466 177.503 -1.037 RESID 183 (F): CA 57.576 57.576 60.042 -2.466 RESID 183 (F): CB 39.466 39.466 38.410 1.056 RESID 184 (A): N 123.904 123.904 122.647 1.257 RESID 184 (A): CA 55.030 55.030 55.010 0.020 RESID 184 (A): CB 18.190 18.190 18.479 -0.289 RESID 184 (A): H 8.032 8.032 7.551 0.481 RESID 188 (K): C 175.805 175.805 176.272 -0.467 RESID 188 (K): CA 56.150 56.150 59.084 -2.934 RESID 188 (K): CB 31.554 31.554 32.981 -1.427 RESID 189 (I): N 122.155 122.155 117.649 4.506 RESID 189 (I): C 175.725 175.725 174.942 0.783 RESID 189 (I): CA 60.541 60.541 59.755 0.786 RESID 189 (I): CB 37.939 37.939 38.598 -0.659 RESID 189 (I): H 7.940 7.940 8.179 -0.239 RESID 190 (V): N 125.945 125.945 126.876 -0.931 RESID 190 (V): C 174.938 174.938 174.831 0.107 RESID 190 (V): CA 61.870 61.870 61.724 0.146 RESID 190 (V): CB 31.892 31.892 34.529 -2.637 RESID 190 (V): H 8.076 8.076 8.392 -0.316 N HA C CA CB H RESID 10 (K): ----- ----- 0.569 1.319 -0.456 ----- RESID 11 (E): 0.178 ----- 0.606 1.037 -1.002 1.210 RESID 12 (L): 1.513 ----- -0.219 -0.386 -0.559 -0.352 RESID 13 (L): -0.792 ----- 0.666 -0.026 -0.059 0.813 RESID 14 (A): -0.854 ----- 0.487 -0.099 -0.416 -0.109 RESID 15 (E): -0.176 ----- 0.963 -0.081 -1.131 -0.054 RESID 16 (Y): -0.646 ----- 0.712 -0.464 -0.877 0.810 RESID 17 (Q): 3.092 ----- -0.585 0.328 0.121 0.610 RESID 18 (D): -2.763 ----- 0.367 -1.074 -0.337 -0.164 RESID 19 (L): -2.033 ----- 0.458 0.795 0.930 -1.126 RESID 20 (T): -5.041 ----- -2.566 -2.864 1.024 -0.657 RESID 21 (F): -4.795 ----- -0.153 -1.732 -1.884 -0.249 RESID 22 (L): -0.434 ----- 0.016 0.159 2.467 -0.401 RESID 23 (T): -7.024 ----- 1.180 -1.702 1.251 0.508 RESID 24 (K): 1.698 ----- -0.388 3.216 -2.183 0.270 RESID 25 (Q): -5.130 ----- 1.146 -0.380 -1.386 -0.162 RESID 26 (E): -0.561 ----- 0.259 -0.353 0.769 -0.193 RESID 27 (I): 4.589 ----- -0.426 2.588 0.301 0.819 RESID 28 (L): -1.966 ----- 1.803 -0.100 -0.929 0.050 RESID 29 (L): 1.493 ----- 0.494 0.088 -0.741 -0.277 RESID 30 (A): 1.088 ----- 0.447 -0.019 0.054 0.181 RESID 31 (H): -0.640 ----- 0.164 2.388 0.559 0.350 RESID 32 (R): 2.473 ----- 0.822 0.369 -0.955 0.283 RESID 33 (R): -0.399 ----- -0.312 -0.086 -0.798 0.818 RESID 34 (F): 3.662 ----- 0.053 0.937 1.052 0.501 RESID 35 (C): -4.067 ----- 0.033 2.521 -0.141 0.388 RESID 36 (E): -3.362 ----- -0.378 -0.882 -0.721 -0.341 RESID 37 (L): -0.575 ----- -0.624 -1.984 -1.408 -0.274 RESID 38 (L): 0.268 ----- 0.233 0.023 -1.776 -0.361 RESID 40 (Q): ----- ----- -0.527 0.250 -0.441 ----- RESID 41 (E): -0.747 ----- -0.578 -0.061 -1.391 0.740 RESID 42 (Q): 1.464 ----- -1.820 -0.257 0.853 0.292 RESID 43 (R): -4.070 ----- 0.096 0.034 -1.250 -0.422 RESID 44 (S): -0.999 ----- -0.455 -1.211 0.156 -0.293 RESID 45 (V): ----- ----- 0.711 2.036 -1.577 ----- RESID 46 (E): -0.851 ----- 1.465 0.684 -0.883 0.220 RESID 47 (S): 0.362 ----- 2.320 1.042 -1.512 -0.027 RESID 48 (S): 1.936 ----- 0.319 0.107 -0.045 1.028 RESID 49 (L): 0.137 ----- -1.193 -0.140 -2.113 -1.009 RESID 50 (R): -1.262 ----- 0.088 -1.684 -0.692 -0.757 RESID 51 (A): 2.634 ----- 0.912 1.177 -0.002 -0.319 RESID 52 (Q): -1.301 ----- 0.005 -1.317 -0.037 -0.094 RESID 53 (V): 4.307 ----- -0.175 -0.407 0.149 1.046 RESID 54 (P): ----- ----- 0.830 -1.182 -0.052 ----- RESID 55 (F): -2.499 ----- -0.041 -4.281 -3.099 -1.086 RESID 56 (E): -0.299 ----- 0.007 0.547 0.201 0.299 RESID 57 (Q): -3.295 ----- -0.277 -1.217 1.285 -1.261 RESID 58 (I): 2.809 ----- -1.345 -1.401 -1.005 -0.234 RESID 59 (L): -0.816 ----- -0.323 -0.019 -0.923 0.880 RESID 60 (S): -2.244 ----- -0.524 -0.794 0.978 -0.283 RESID 61 (L): 1.655 ----- 1.854 1.664 -3.297 0.467 RESID 62 (P): ----- ----- -0.259 0.039 -0.999 ----- RESID 63 (E): -1.025 ----- -2.969 0.353 -1.473 1.202 RESID 64 (L): -3.409 ----- -0.994 -2.027 2.199 -0.623 RESID 65 (K): -1.619 ----- -0.925 0.967 -0.915 0.255 RESID 66 (A): ----- ----- -0.633 -2.333 -0.557 ----- RESID 67 (N): 5.251 ----- 1.989 0.533 1.633 0.518 RESID 68 (P): ----- ----- 1.954 0.189 0.031 ----- RESID 69 (F): 3.271 ----- 1.296 1.127 0.016 1.633 RESID 70 (K): -2.729 ----- -1.866 0.570 -0.929 -0.307 RESID 71 (E): 0.437 ----- -0.084 0.959 -1.213 -0.202 RESID 72 (R): 0.044 ----- -0.914 -2.696 -1.594 0.063 RESID 73 (I): -1.737 ----- -0.435 0.583 -0.665 -0.122 RESID 74 (C): -2.164 ----- -2.090 2.861 -2.029 -0.594 RESID 75 (R): -5.360 ----- 0.381 0.089 -0.773 -0.776 RESID 76 (V): -0.332 ----- 0.225 -0.261 -1.000 0.015 RESID 77 (F): -1.966 ----- -0.876 1.201 -1.596 -0.253 RESID 78 (S): -1.284 ----- 3.064 -0.004 -0.479 -0.982 RESID 79 (T): 1.759 ----- 2.032 0.205 -1.158 1.014 RESID 80 (S): -1.563 ----- 2.858 -0.503 -1.317 -0.240 RESID 81 (P): ----- ----- 1.225 1.010 -0.644 ----- RESID 82 (A): -1.859 ----- 0.601 0.088 -1.592 -0.127 RESID 83 (K): 0.422 ----- 0.175 -0.962 -1.198 -0.024 RESID 84 (D): -2.366 ----- -0.080 -2.001 -0.320 -0.470 RESID 85 (S): 0.420 ----- -0.057 -0.112 -0.794 -0.125 RESID 86 (L): 0.436 ----- 0.486 0.536 -1.623 1.126 RESID 87 (S): 0.441 ----- -0.720 -0.117 0.877 -0.610 RESID 88 (F): -2.131 ----- 0.079 1.646 -0.822 0.887 RESID 89 (E): -2.769 ----- 0.002 0.751 -0.504 1.236 RESID 90 (D): 1.557 ----- -1.168 -0.242 1.129 -0.438 RESID 91 (F): 0.528 ----- -0.770 -1.330 -0.071 0.363 RESID 92 (L): -1.872 ----- 0.896 -0.736 -1.440 0.138 RESID 93 (D): 0.541 ----- -1.515 -0.919 -0.975 -0.543 RESID 94 (L): 1.536 ----- -0.505 -0.058 -0.627 0.008 RESID 95 (L): -2.718 ----- 2.041 -0.617 -0.978 0.404 RESID 96 (S): 1.504 ----- -0.630 ----- ----- 0.417 RESID 97 (V): -2.056 ----- -1.360 -1.335 -1.705 -0.852 RESID 98 (F): 0.700 ----- 0.343 1.540 -0.334 -1.163 RESID 99 (S): 0.406 ----- 1.869 -1.894 -0.414 -0.336 RESID 100 (D): ----- ----- -0.277 1.029 -2.280 ----- RESID 101 (T): -5.480 ----- 0.018 -2.447 -0.475 0.198 RESID 102 (A): -0.508 ----- -0.008 -0.594 0.336 -0.616 RESID 103 (T): -5.309 ----- -0.470 0.082 -1.236 -1.402 RESID 104 (P): ----- ----- -0.007 -1.157 -1.098 ----- RESID 105 (D): -0.015 ----- -0.460 -0.103 -1.020 -0.191 RESID 106 (I): 3.027 ----- -0.098 0.798 0.120 -0.092 RESID 107 (K): -1.719 ----- -0.138 -0.789 0.409 -1.245 RESID 108 (S): -2.127 ----- -1.412 -0.171 0.503 0.370 RESID 109 (H): 0.125 ----- 0.424 -0.907 -0.174 0.244 RESID 110 (Y): -2.645 ----- 0.032 2.633 -0.105 -0.647 RESID 111 (A): -0.730 ----- -3.238 0.056 -0.099 -0.376 RESID 112 (F): -3.280 ----- -1.726 0.697 -0.511 -0.197 RESID 113 (R): -5.536 ----- 1.005 -1.015 -1.267 -0.341 RESID 114 (I): 1.548 ----- -1.519 -0.287 -2.636 -0.371 RESID 115 (F): 0.821 ----- -2.963 -5.320 -2.925 -1.387 RESID 116 (D): -1.293 ----- -1.258 -3.208 -2.925 -0.521 RESID 117 (F): -6.256 ----- 1.599 1.165 0.009 -0.517 RESID 118 (D): 0.084 ----- 0.132 -2.890 -0.946 -0.176 RESID 119 (D): 0.503 ----- -0.718 0.718 0.603 0.197 RESID 120 (D): 1.717 ----- 1.060 -0.983 -0.759 -0.452 RESID 121 (G): 7.452 ----- -0.699 0.206 ----- 2.160 RESID 122 (T): -8.027 ----- -0.510 -3.235 1.916 -0.334 RESID 123 (L): 3.719 ----- 0.264 0.055 -5.958 1.566 RESID 124 (N): 3.730 ----- ----- -1.266 -1.021 0.221 RESID 125 (R): ----- ----- -0.096 0.021 -0.778 ----- RESID 126 (E): 0.584 ----- 0.170 -0.119 -1.258 -0.920 RESID 127 (D): 0.965 ----- 1.963 0.881 0.244 -0.933 RESID 128 (L): ----- ----- -0.757 -0.952 -0.751 ----- RESID 129 (S): 1.699 ----- -0.767 -0.496 -0.010 -0.145 RESID 130 (R): 0.412 ----- 0.634 0.229 -2.391 0.077 RESID 131 (L): 0.619 ----- 0.081 0.494 -0.605 0.617 RESID 132 (V): 3.979 ----- 1.592 0.105 -1.038 -0.180 RESID 133 (N): 0.140 ----- 0.495 0.116 -0.228 0.371 RESID 134 (C): -0.966 ----- -1.292 -1.894 -0.612 -0.166 RESID 135 (L): -1.018 ----- -0.930 -1.201 -0.300 -0.189 RESID 136 (T): -3.945 ----- 0.426 -3.188 0.563 -0.095 RESID 137 (G): 2.248 ----- 1.816 0.442 ----- -0.076 RESID 138 (E): -3.802 ----- -0.717 -1.348 -0.489 0.449 RESID 139 (G): -2.302 ----- 1.029 0.130 ----- -0.648 RESID 141 (D): ----- ----- -0.207 -0.232 -0.723 ----- RESID 142 (T): -1.018 ----- -0.569 -0.889 0.068 -0.147 RESID 143 (R): 3.503 ----- 0.972 -1.377 1.148 -0.616 RESID 144 (L): 1.367 ----- 1.914 1.133 -3.116 0.205 RESID 145 (S): 2.117 ----- 1.135 -2.348 1.185 0.562 RESID 147 (S): ----- ----- 1.130 -0.421 -0.325 ----- RESID 148 (E): 3.491 ----- 0.811 -0.231 0.653 -0.822 RESID 149 (M): 0.495 ----- -0.701 1.476 -0.807 0.750 RESID 150 (K): -0.728 ----- -0.792 -0.122 -0.949 -0.098 RESID 151 (Q): -0.137 ----- -0.470 0.800 -0.230 -0.208 RESID 152 (L): -1.822 ----- 0.639 -0.004 -0.720 0.175 RESID 153 (I): 1.156 ----- -0.539 1.487 0.655 0.523 RESID 154 (D): -0.729 ----- 0.643 -0.129 -0.999 0.557 RESID 155 (N): 1.707 ----- -0.148 0.298 -0.268 0.121 RESID 156 (I): 0.863 ----- 2.121 -0.498 -0.516 0.593 RESID 157 (L): 1.471 ----- -0.453 -0.138 -1.438 -0.101 RESID 158 (E): 1.718 ----- -0.266 -0.130 -0.957 0.216 RESID 159 (E): -3.151 ----- 0.341 -0.853 0.380 -0.557 RESID 160 (S): -2.666 ----- -0.018 -0.742 1.022 -0.393 RESID 161 (D): 0.246 ----- 1.069 -1.887 -2.815 0.461 RESID 162 (I): 4.747 ----- 2.246 0.370 -1.817 -0.668 RESID 163 (D): -1.615 ----- -0.332 -1.814 -1.021 0.024 RESID 164 (R): -0.022 ----- 0.271 -0.384 -2.940 -0.619 RESID 165 (D): 2.623 ----- 0.007 -1.630 -0.341 0.318 RESID 166 (G): 7.557 ----- -0.368 -0.224 ----- 1.684 RESID 167 (T): -0.747 ----- 0.779 -1.230 0.203 -0.363 RESID 168 (I): 2.368 ----- 0.715 -1.127 -2.643 1.098 RESID 169 (N): -15.326 ----- -0.786 -0.381 -1.625 0.834 RESID 170 (L): 1.042 ----- 0.178 0.708 -0.776 -0.066 RESID 171 (S): 0.516 ----- 1.417 -0.327 -0.012 -0.355 RESID 172 (E): 2.480 ----- 0.465 0.021 -0.775 -0.387 RESID 173 (F): 0.705 ----- -0.820 -0.336 0.335 0.333 RESID 174 (Q): -1.462 ----- 0.933 -0.246 -1.099 0.790 RESID 175 (H): 2.220 ----- -1.035 2.030 -0.583 0.733 RESID 176 (V): -1.909 ----- 0.308 -0.622 -0.823 -0.576 RESID 177 (I): -0.293 ----- 1.766 -1.453 -1.726 -0.293 RESID 178 (S): ----- ----- -0.566 2.479 -0.118 ----- RESID 179 (R): -3.955 ----- 1.189 -1.697 -2.248 -0.647 RESID 180 (S): 4.408 ----- ----- -0.284 -1.410 -0.225 RESID 183 (F): ----- ----- -1.037 -2.466 1.056 ----- RESID 184 (A): 1.257 ----- ----- 0.020 -0.289 0.481 RESID 188 (K): ----- ----- -0.467 -2.934 -1.427 ----- RESID 189 (I): 4.506 ----- 0.783 0.786 -0.659 -0.239 RESID 190 (V): -0.931 ----- 0.107 0.146 -2.637 -0.316 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 157 Average Difference: 0.330 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 171 Average Difference: -0.082 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 173 Average Difference: 0.261 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 169 Average Difference: 0.656 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 157 Average Difference: 0.005 +/- 0.634 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 119.530 -2.477 RESID 9 (S): C 174.637 174.637 175.389 -0.752 RESID 9 (S): CA 57.078 57.078 57.337 -0.259 RESID 9 (S): CB 64.513 64.513 64.848 -0.335 RESID 9 (S): H 7.690 7.690 8.140 -0.450 RESID 10 (K): C 178.968 178.968 178.351 0.617 RESID 10 (K): CA 59.051 59.051 57.684 1.367 RESID 10 (K): CB 31.337 31.337 31.701 -0.364 RESID 11 (E): N 120.114 120.114 119.875 0.239 RESID 11 (E): C 178.968 178.968 178.333 0.635 RESID 11 (E): CA 59.607 59.607 58.583 1.024 RESID 11 (E): CB 27.967 27.967 28.969 -1.002 RESID 11 (E): H 8.720 8.720 7.506 1.214 RESID 12 (L): N 122.738 122.738 121.305 1.433 RESID 12 (L): C 178.749 178.749 178.987 -0.238 RESID 12 (L): CA 57.025 57.025 57.392 -0.367 RESID 12 (L): CB 41.114 41.114 41.690 -0.576 RESID 12 (L): H 7.613 7.613 8.009 -0.396 RESID 13 (L): N 118.510 118.510 119.371 -0.861 RESID 13 (L): C 178.788 178.788 178.122 0.666 RESID 13 (L): CA 57.670 57.670 57.754 -0.084 RESID 13 (L): CB 41.049 41.049 41.101 -0.052 RESID 13 (L): H 8.252 8.252 7.433 0.819 RESID 14 (A): N 119.968 119.968 120.515 -0.547 RESID 14 (A): C 180.023 180.023 179.443 0.580 RESID 14 (A): CA 54.542 54.542 54.644 -0.102 RESID 14 (A): CB 17.430 17.430 17.782 -0.352 RESID 14 (A): H 7.664 7.664 7.674 -0.010 RESID 15 (E): N 119.239 119.239 119.551 -0.312 RESID 15 (E): C 179.326 179.326 178.339 0.987 RESID 15 (E): CA 58.639 58.639 58.721 -0.082 RESID 15 (E): CB 28.443 28.443 29.591 -1.149 RESID 15 (E): H 7.501 7.501 7.620 -0.119 RESID 16 (Y): N 117.053 117.053 117.694 -0.641 RESID 16 (Y): C 178.868 178.868 178.205 0.663 RESID 16 (Y): CA 60.037 60.037 60.525 -0.488 RESID 16 (Y): CB 37.352 37.352 38.251 -0.899 RESID 16 (Y): H 8.156 8.156 7.386 0.770 RESID 17 (Q): N 121.718 121.718 119.037 2.681 RESID 17 (Q): C 176.938 176.938 177.297 -0.359 RESID 17 (Q): CA 58.531 58.531 57.912 0.619 RESID 17 (Q): CB 28.512 28.512 28.477 0.035 RESID 17 (Q): H 8.287 8.287 7.551 0.736 RESID 18 (D): N 117.636 117.636 120.564 -2.928 RESID 18 (D): C 177.336 177.336 177.255 0.081 RESID 18 (D): CA 55.593 55.593 56.793 -1.200 RESID 18 (D): CB 40.563 40.563 40.992 -0.430 RESID 18 (D): H 7.448 7.448 7.503 -0.055 RESID 19 (L): N 117.782 117.782 119.674 -1.892 RESID 19 (L): C 176.938 176.938 176.527 0.411 RESID 19 (L): CA 55.538 55.538 54.726 0.812 RESID 19 (L): CB 42.930 42.930 42.023 0.907 RESID 19 (L): H 7.444 7.444 8.574 -1.130 RESID 20 (T): N 109.763 109.763 114.889 -5.126 RESID 20 (T): C 173.096 173.096 175.737 -2.641 RESID 20 (T): CA 60.145 60.145 63.114 -2.969 RESID 20 (T): CB 71.461 71.461 70.400 1.061 RESID 20 (T): H 7.348 7.348 7.963 -0.615 RESID 21 (F): N 117.490 117.490 122.276 -4.786 RESID 21 (F): C 175.465 175.465 175.588 -0.123 RESID 21 (F): CA 56.810 56.810 58.791 -1.981 RESID 21 (F): CB 37.305 37.305 39.058 -1.753 RESID 21 (F): H 7.686 7.686 7.925 -0.239 RESID 22 (L): N 120.260 120.260 120.188 0.072 RESID 22 (L): C 177.017 177.017 177.118 -0.101 RESID 22 (L): CA 54.012 54.012 53.933 0.079 RESID 22 (L): CB 43.157 43.157 40.920 2.236 RESID 22 (L): H 7.350 7.350 7.703 -0.353 RESID 23 (T): N 111.076 111.076 118.423 -7.347 RESID 23 (T): C 176.002 176.002 174.747 1.255 RESID 23 (T): CA 60.468 60.468 62.119 -1.651 RESID 23 (T): CB 71.212 71.212 70.019 1.193 RESID 23 (T): H 8.666 8.666 8.237 0.429 RESID 24 (K): N 120.260 120.260 118.823 1.437 RESID 24 (K): C 178.231 178.231 178.672 -0.441 RESID 24 (K): CA 60.549 60.549 57.555 2.994 RESID 24 (K): CB 31.418 31.418 33.459 -2.041 RESID 24 (K): H 8.598 8.598 8.268 0.330 RESID 25 (Q): N 116.324 116.324 121.370 -5.046 RESID 25 (Q): C 179.047 179.047 178.089 0.958 RESID 25 (Q): CA 58.961 58.961 59.210 -0.249 RESID 25 (Q): CB 27.273 27.273 28.645 -1.372 RESID 25 (Q): H 8.390 8.390 8.523 -0.133 RESID 26 (E): N 119.677 119.677 120.045 -0.368 RESID 26 (E): C 179.804 179.804 179.429 0.375 RESID 26 (E): CA 59.069 59.069 59.508 -0.439 RESID 26 (E): CB 30.325 30.325 29.560 0.765 RESID 26 (E): H 7.644 7.644 8.067 -0.423 RESID 27 (I): N 123.613 123.613 119.132 4.481 RESID 27 (I): C 177.634 177.634 178.143 -0.509 RESID 27 (I): CA 65.309 65.309 62.698 2.611 RESID 27 (I): CB 37.072 37.072 36.729 0.343 RESID 27 (I): H 8.344 8.344 7.707 0.637 RESID 28 (L): N 120.697 120.697 122.820 -2.123 RESID 28 (L): C 180.620 180.620 178.825 1.795 RESID 28 (L): CA 58.101 58.101 58.263 -0.162 RESID 28 (L): CB 40.746 40.746 41.693 -0.947 RESID 28 (L): H 8.046 8.046 8.290 -0.244 RESID 29 (L): N 121.426 121.426 119.986 1.440 RESID 29 (L): C 178.968 178.968 178.469 0.499 RESID 29 (L): CA 57.670 57.670 57.535 0.135 RESID 29 (L): CB 40.573 40.573 41.316 -0.744 RESID 29 (L): H 7.998 7.998 8.356 -0.358 RESID 30 (A): N 122.447 122.447 121.521 0.926 RESID 30 (A): C 179.804 179.804 179.381 0.423 RESID 30 (A): CA 55.196 55.196 55.320 -0.124 RESID 30 (A): CB 18.104 18.104 18.032 0.072 RESID 30 (A): H 8.380 8.380 8.346 0.034 RESID 31 (H): N 118.656 118.656 119.214 -0.558 RESID 31 (H): C 177.475 177.475 177.358 0.117 RESID 31 (H): CA 61.759 61.759 59.441 2.318 RESID 31 (H): CB 30.619 30.619 30.080 0.539 RESID 31 (H): H 8.760 8.760 8.460 0.300 RESID 32 (R): N 121.135 121.135 118.704 2.431 RESID 32 (R): C 179.366 179.366 178.548 0.818 RESID 32 (R): CA 59.607 59.607 59.224 0.383 RESID 32 (R): CB 28.965 28.965 29.936 -0.970 RESID 32 (R): H 7.926 7.926 7.658 0.268 RESID 33 (R): N 118.219 118.219 118.611 -0.392 RESID 33 (R): C 178.669 178.669 178.988 -0.319 RESID 33 (R): CA 59.148 59.148 59.258 -0.110 RESID 33 (R): CB 29.158 29.158 29.941 -0.783 RESID 33 (R): H 8.302 8.302 7.599 0.703 RESID 34 (F): N 120.989 120.989 117.577 3.412 RESID 34 (F): C 177.435 177.435 177.568 -0.133 RESID 34 (F): CA 61.221 61.221 60.289 0.932 RESID 34 (F): CB 39.549 39.549 38.471 1.078 RESID 34 (F): H 8.675 8.675 8.143 0.532 RESID 35 (C): N 114.283 114.283 118.620 -4.337 RESID 35 (C): C 176.958 176.958 176.926 0.032 RESID 35 (C): CA 63.803 63.803 61.501 2.303 RESID 35 (C): CB 26.616 26.616 26.470 0.146 RESID 35 (C): H 8.147 8.147 7.822 0.325 RESID 36 (E): N 116.615 116.615 119.754 -3.139 RESID 36 (E): C 177.276 177.276 177.664 -0.388 RESID 36 (E): CA 57.886 57.886 58.740 -0.854 RESID 36 (E): CB 28.634 28.634 29.404 -0.769 RESID 36 (E): H 7.237 7.237 7.563 -0.326 RESID 37 (L): N 116.615 116.615 117.138 -0.523 RESID 37 (L): C 176.778 176.778 177.241 -0.463 RESID 37 (L): CA 54.120 54.120 55.854 -1.734 RESID 37 (L): CB 40.759 40.759 42.166 -1.407 RESID 37 (L): H 7.188 7.188 7.329 -0.141 RESID 38 (L): N 119.531 119.531 119.273 0.258 RESID 38 (L): C 174.848 174.848 174.345 0.503 RESID 38 (L): CA 51.753 51.753 51.469 0.284 RESID 38 (L): CB 40.718 40.718 42.720 -2.002 RESID 38 (L): H 7.060 7.060 7.263 -0.203 RESID 40 (Q): C 177.754 177.754 178.276 -0.522 RESID 40 (Q): CA 59.266 59.266 58.996 0.270 RESID 40 (Q): CB 27.840 27.840 28.279 -0.439 RESID 41 (E): N 117.053 117.053 117.844 -0.791 RESID 41 (E): C 177.276 177.276 177.892 -0.616 RESID 41 (E): CA 58.208 58.208 58.292 -0.084 RESID 41 (E): CB 27.906 27.906 29.297 -1.391 RESID 41 (E): H 9.287 9.287 8.559 0.728 RESID 42 (Q): N 119.094 119.094 117.515 1.579 RESID 42 (Q): C 174.171 174.171 175.861 -1.690 RESID 42 (Q): CA 54.765 54.765 55.242 -0.477 RESID 42 (Q): CB 29.269 29.269 28.408 0.861 RESID 42 (Q): H 8.006 8.006 7.694 0.312 RESID 43 (R): N 115.157 115.157 118.980 -3.823 RESID 43 (R): C 176.221 176.221 176.401 -0.180 RESID 43 (R): CA 57.132 57.132 57.133 -0.001 RESID 43 (R): CB 29.178 29.178 30.471 -1.292 RESID 43 (R): H 7.039 7.039 7.518 -0.479 RESID 44 (S): N 114.720 114.720 115.716 -0.996 RESID 44 (S): C 175.505 175.505 175.964 -0.459 RESID 44 (S): CA 57.532 57.532 58.737 -1.205 RESID 44 (S): CB 63.911 63.911 63.794 0.117 RESID 44 (S): H 7.641 7.641 7.936 -0.295 RESID 45 (V): C 178.271 178.271 177.593 0.678 RESID 45 (V): CA 67.336 67.336 65.317 2.019 RESID 45 (V): CB 30.411 30.411 31.962 -1.550 RESID 46 (E): N 118.365 118.365 119.348 -0.983 RESID 46 (E): C 179.187 179.187 177.476 1.711 RESID 46 (E): CA 59.715 59.715 58.995 0.720 RESID 46 (E): CB 28.212 28.212 29.193 -0.981 RESID 46 (E): H 8.862 8.862 8.607 0.255 RESID 47 (S): N 114.137 114.137 113.629 0.508 RESID 47 (S): C 178.251 178.251 175.716 2.535 RESID 47 (S): CA 61.113 61.113 60.779 0.334 RESID 47 (S): CB 62.543 62.543 64.044 -1.501 RESID 47 (S): H 7.588 7.588 7.618 -0.030 RESID 48 (S): N 121.280 121.280 119.373 1.907 RESID 48 (S): C 176.102 176.102 175.750 0.352 RESID 48 (S): CA 61.544 61.544 61.556 -0.012 RESID 48 (S): CB 63.348 63.348 63.409 -0.061 RESID 48 (S): H 8.785 8.785 7.853 0.932 RESID 49 (L): N 120.551 120.551 120.358 0.193 RESID 49 (L): C 177.555 177.555 178.668 -1.113 RESID 49 (L): CA 56.164 56.164 56.339 -0.174 RESID 49 (L): CB 40.180 40.180 42.300 -2.120 RESID 49 (L): H 7.216 7.216 8.240 -1.024 RESID 50 (R): N 116.469 116.469 117.718 -1.249 RESID 50 (R): C 175.942 175.942 175.838 0.104 RESID 50 (R): CA 54.765 54.765 56.418 -1.653 RESID 50 (R): CB 30.681 30.681 31.436 -0.755 RESID 50 (R): H 7.394 7.394 8.132 -0.738 RESID 51 (A): N 123.904 123.904 121.269 2.635 RESID 51 (A): C 176.778 176.778 175.884 0.894 RESID 51 (A): CA 52.291 52.291 51.133 1.158 RESID 51 (A): CB 21.048 21.048 21.030 0.018 RESID 51 (A): H 7.263 7.263 7.607 -0.344 RESID 52 (Q): N 118.073 118.073 119.573 -1.500 RESID 52 (Q): C 175.524 175.524 175.531 -0.007 RESID 52 (Q): CA 53.797 53.797 55.125 -1.328 RESID 52 (Q): CB 30.216 30.216 30.269 -0.053 RESID 52 (Q): H 8.283 8.283 8.384 -0.101 RESID 53 (V): N 124.925 124.925 121.168 3.757 RESID 53 (V): C 173.753 173.753 173.969 -0.216 RESID 53 (V): CA 58.854 58.854 58.874 -0.020 RESID 53 (V): CB 33.022 33.022 32.472 0.550 RESID 53 (V): H 9.093 9.093 8.170 0.923 RESID 54 (P): C 178.132 178.132 177.255 0.877 RESID 54 (P): CA 62.171 62.171 63.356 -1.185 RESID 54 (P): CB 32.256 32.256 32.305 -0.049 RESID 55 (F): N 120.406 120.406 122.374 -1.968 RESID 55 (F): C 177.236 177.236 177.024 0.212 RESID 55 (F): CA 57.886 57.886 62.436 -4.550 RESID 55 (F): CB 36.267 36.267 39.605 -3.338 RESID 55 (F): H 7.897 7.897 9.017 -1.120 RESID 56 (E): N 117.636 117.636 117.690 -0.054 RESID 56 (E): C 178.410 178.410 178.204 0.206 RESID 56 (E): CA 60.145 60.145 59.669 0.476 RESID 56 (E): CB 28.377 28.377 28.273 0.104 RESID 56 (E): H 9.202 9.202 8.652 0.550 RESID 57 (Q): N 114.429 114.429 117.153 -2.724 RESID 57 (Q): C 178.012 178.012 178.044 -0.032 RESID 57 (Q): CA 57.347 57.347 58.713 -1.366 RESID 57 (Q): CB 29.353 29.353 28.175 1.177 RESID 57 (Q): H 7.332 7.332 8.439 -1.107 RESID 58 (I): N 120.989 120.989 117.984 3.005 RESID 58 (I): C 177.236 177.236 178.558 -1.322 RESID 58 (I): CA 60.791 60.791 62.034 -1.243 RESID 58 (I): CB 35.292 35.292 36.279 -0.987 RESID 58 (I): H 7.375 7.375 7.606 -0.231 RESID 59 (L): N 116.469 116.469 117.346 -0.877 RESID 59 (L): C 176.360 176.360 176.602 -0.242 RESID 59 (L): CA 56.379 56.379 56.487 -0.108 RESID 59 (L): CB 40.675 40.675 41.599 -0.924 RESID 59 (L): H 8.144 8.144 7.213 0.931 RESID 60 (S): N 110.347 110.347 113.362 -3.015 RESID 60 (S): C 174.708 174.708 175.220 -0.512 RESID 60 (S): CA 58.316 58.316 59.129 -0.813 RESID 60 (S): CB 64.074 64.074 62.862 1.212 RESID 60 (S): H 7.038 7.038 7.361 -0.323 RESID 61 (L): N 124.633 124.633 122.708 1.925 RESID 61 (L): C 176.599 176.599 174.639 1.960 RESID 61 (L): CA 53.689 53.689 52.178 1.510 RESID 61 (L): CB 39.403 39.403 42.718 -3.315 RESID 61 (L): H 7.674 7.674 7.152 0.522 RESID 62 (P): C 178.457 178.457 178.640 -0.183 RESID 62 (P): CA 65.328 65.328 65.216 0.112 RESID 62 (P): CB 30.910 30.910 31.873 -0.964 RESID 63 (E): N 117.198 117.198 118.199 -1.001 RESID 63 (E): C 176.280 176.280 179.097 -2.817 RESID 63 (E): CA 59.694 59.694 59.300 0.394 RESID 63 (E): CB 27.724 27.724 29.218 -1.494 RESID 63 (E): H 10.005 10.005 8.776 1.229 RESID 64 (L): N 115.595 115.595 118.663 -3.068 RESID 64 (L): C 178.197 178.197 179.238 -1.041 RESID 64 (L): CA 54.261 54.261 56.118 -1.857 RESID 64 (L): CB 43.794 43.794 41.574 2.220 RESID 64 (L): H 7.347 7.347 7.780 -0.433 RESID 65 (K): N 119.677 119.677 121.245 -1.568 RESID 65 (K): C 176.891 176.891 177.794 -0.903 RESID 65 (K): CA 59.957 59.957 58.930 1.027 RESID 65 (K): CB 31.530 31.530 32.451 -0.921 RESID 65 (K): H 7.841 7.841 7.487 0.354 RESID 66 (A): C 176.503 176.503 177.263 -0.760 RESID 66 (A): CA 50.826 50.826 53.256 -2.430 RESID 66 (A): CB 18.095 18.095 18.742 -0.647 RESID 67 (N): N 123.467 123.467 118.283 5.184 RESID 67 (N): C 175.955 175.955 173.766 2.189 RESID 67 (N): CA 50.930 50.930 51.031 -0.101 RESID 67 (N): CB 40.190 40.190 38.279 1.911 RESID 67 (N): H 7.847 7.847 7.277 0.570 RESID 68 (P): C 176.918 176.918 174.957 1.961 RESID 68 (P): CA 63.893 63.893 63.790 0.103 RESID 68 (P): CB 31.352 31.352 31.349 0.003 RESID 69 (F): N 116.178 116.178 112.977 3.201 RESID 69 (F): C 176.977 176.977 175.992 0.985 RESID 69 (F): CA 56.917 56.917 56.415 0.502 RESID 69 (F): CB 38.077 38.077 37.488 0.589 RESID 69 (F): H 9.006 9.006 7.495 1.511 RESID 70 (K): N 119.385 119.385 122.062 -2.677 RESID 70 (K): C 175.982 175.982 177.908 -1.926 RESID 70 (K): CA 60.468 60.468 59.980 0.488 RESID 70 (K): CB 31.026 31.026 32.022 -0.996 RESID 70 (K): H 7.693 7.693 7.999 -0.306 RESID 71 (E): N 120.406 120.406 120.017 0.389 RESID 71 (E): C 179.007 179.007 179.130 -0.123 RESID 71 (E): CA 60.576 60.576 59.635 0.941 RESID 71 (E): CB 28.082 28.082 29.250 -1.168 RESID 71 (E): H 8.549 8.549 8.747 -0.198 RESID 72 (R): N 119.677 119.677 119.664 0.013 RESID 72 (R): C 178.112 178.112 179.034 -0.922 RESID 72 (R): CA 56.487 56.487 59.292 -2.805 RESID 72 (R): CB 28.707 28.707 30.266 -1.559 RESID 72 (R): H 7.495 7.495 7.455 0.040 RESID 73 (I): N 119.094 119.094 120.962 -1.868 RESID 73 (I): C 177.276 177.276 177.767 -0.491 RESID 73 (I): CA 66.063 66.063 65.566 0.497 RESID 73 (I): CB 37.229 37.229 37.939 -0.710 RESID 73 (I): H 8.535 8.535 8.655 -0.120 RESID 74 (C): N 115.157 115.157 117.470 -2.313 RESID 74 (C): C 174.848 174.848 177.035 -2.187 RESID 74 (C): CA 65.094 65.094 62.346 2.748 RESID 74 (C): CB 24.567 24.567 26.637 -2.071 RESID 74 (C): H 7.235 7.235 7.896 -0.661 RESID 75 (R): N 115.886 115.886 121.133 -5.247 RESID 75 (R): C 178.470 178.470 178.461 0.009 RESID 75 (R): CA 59.499 59.499 59.602 -0.103 RESID 75 (R): CB 29.299 29.299 30.109 -0.810 RESID 75 (R): H 7.136 7.136 7.993 -0.857 RESID 76 (V): N 117.198 117.198 117.479 -0.281 RESID 76 (V): C 177.236 177.236 177.110 0.126 RESID 76 (V): CA 64.987 64.987 65.440 -0.453 RESID 76 (V): CB 30.847 30.847 31.764 -0.917 RESID 76 (V): H 8.043 8.043 8.099 -0.056 RESID 77 (F): N 115.595 115.595 117.753 -2.158 RESID 77 (F): C 175.007 175.007 175.812 -0.805 RESID 77 (F): CA 60.468 60.468 59.232 1.236 RESID 77 (F): CB 38.786 38.786 40.425 -1.639 RESID 77 (F): H 7.436 7.436 7.832 -0.396 RESID 78 (S): N 112.533 112.533 114.048 -1.515 RESID 78 (S): C 177.156 177.156 174.374 2.782 RESID 78 (S): CA 58.639 58.639 58.957 -0.318 RESID 78 (S): CB 64.208 64.208 64.459 -0.251 RESID 78 (S): H 7.156 7.156 8.120 -0.964 RESID 79 (T): N 120.551 120.551 119.392 1.159 RESID 79 (T): C 175.763 175.763 173.557 2.206 RESID 79 (T): CA 61.328 61.328 60.726 0.602 RESID 79 (T): CB 68.647 68.647 68.432 0.215 RESID 79 (T): H 9.267 9.267 8.540 0.727 RESID 80 (S): N 121.280 121.280 121.828 -0.548 RESID 80 (S): C 175.743 175.743 172.799 2.944 RESID 80 (S): CA 56.164 56.164 55.655 0.509 RESID 80 (S): CB 63.221 63.221 64.405 -1.184 RESID 80 (S): H 8.120 8.120 8.205 -0.085 RESID 81 (P): C 177.654 177.654 176.477 1.177 RESID 81 (P): CA 65.399 65.399 64.489 0.910 RESID 81 (P): CB 31.382 31.382 31.983 -0.601 RESID 82 (A): N 117.927 117.927 119.667 -1.740 RESID 82 (A): C 177.077 177.077 176.477 0.600 RESID 82 (A): CA 51.430 51.430 51.390 0.040 RESID 82 (A): CB 18.023 18.023 19.591 -1.569 RESID 82 (A): H 7.961 7.961 8.100 -0.139 RESID 83 (K): N 115.449 115.449 114.972 0.477 RESID 83 (K): C 175.206 175.206 175.029 0.177 RESID 83 (K): CA 55.841 55.841 56.758 -0.917 RESID 83 (K): CB 29.460 29.460 30.642 -1.182 RESID 83 (K): H 7.984 7.984 8.015 -0.031 RESID 84 (D): N 112.242 112.242 114.371 -2.129 RESID 84 (D): C 175.823 175.823 175.937 -0.114 RESID 84 (D): CA 52.291 52.291 54.178 -1.887 RESID 84 (D): CB 40.596 40.596 40.879 -0.283 RESID 84 (D): H 7.670 7.670 8.160 -0.490 RESID 85 (S): N 113.554 113.554 113.207 0.347 RESID 85 (S): C 172.897 172.897 172.910 -0.013 RESID 85 (S): CA 57.132 57.132 57.292 -0.160 RESID 85 (S): CB 65.347 65.347 66.097 -0.751 RESID 85 (S): H 7.271 7.271 7.470 -0.199 RESID 86 (L): N 121.426 121.426 120.904 0.522 RESID 86 (L): C 176.400 176.400 176.031 0.369 RESID 86 (L): CA 54.550 54.550 54.286 0.264 RESID 86 (L): CB 44.020 44.020 45.897 -1.877 RESID 86 (L): H 9.179 9.179 8.043 1.136 RESID 87 (S): N 117.927 117.927 117.441 0.486 RESID 87 (S): C 174.808 174.808 175.548 -0.740 RESID 87 (S): CA 56.056 56.056 56.450 -0.394 RESID 87 (S): CB 65.644 65.644 64.562 1.081 RESID 87 (S): H 8.305 8.305 8.734 -0.429 RESID 88 (F): N 122.592 122.592 124.401 -1.809 RESID 88 (F): C 176.798 176.798 176.753 0.045 RESID 88 (F): CA 60.468 60.468 58.901 1.567 RESID 88 (F): CB 37.160 37.160 38.050 -0.890 RESID 88 (F): H 9.850 9.850 8.943 0.907 RESID 89 (E): N 117.782 117.782 120.714 -2.932 RESID 89 (E): C 178.490 178.490 178.372 0.118 RESID 89 (E): CA 60.145 60.145 59.381 0.764 RESID 89 (E): CB 28.048 28.048 28.693 -0.645 RESID 89 (E): H 8.233 8.233 6.908 1.325 RESID 90 (D): N 121.572 121.572 119.382 2.190 RESID 90 (D): C 177.714 177.714 178.787 -1.073 RESID 90 (D): CA 57.025 57.025 57.091 -0.066 RESID 90 (D): CB 41.699 41.699 40.537 1.162 RESID 90 (D): H 7.691 7.691 8.179 -0.488 RESID 91 (F): N 121.135 121.135 120.604 0.531 RESID 91 (F): C 176.460 176.460 177.256 -0.796 RESID 91 (F): CA 60.037 60.037 61.268 -1.231 RESID 91 (F): CB 39.201 39.201 39.299 -0.098 RESID 91 (F): H 8.214 8.214 7.841 0.373 RESID 92 (L): N 118.365 118.365 120.065 -1.700 RESID 92 (L): C 179.187 179.187 178.310 0.877 RESID 92 (L): CA 57.132 57.132 57.914 -0.782 RESID 92 (L): CB 40.276 40.276 41.656 -1.380 RESID 92 (L): H 8.189 8.189 8.017 0.172 RESID 93 (D): N 120.843 120.843 119.621 1.222 RESID 93 (D): C 177.336 177.336 178.842 -1.506 RESID 93 (D): CA 57.240 57.240 57.653 -0.413 RESID 93 (D): CB 39.864 39.864 40.653 -0.789 RESID 93 (D): H 7.640 7.640 7.786 -0.146 RESID 94 (L): N 122.447 122.447 121.270 1.177 RESID 94 (L): C 177.853 177.853 177.862 -0.009 RESID 94 (L): CA 57.563 57.563 57.668 -0.105 RESID 94 (L): CB 40.670 40.670 41.232 -0.562 RESID 94 (L): H 7.480 7.480 7.223 0.257 RESID 95 (L): N 116.907 116.907 119.460 -2.553 RESID 95 (L): C 180.923 180.923 178.701 2.222 RESID 95 (L): CA 57.240 57.240 57.668 -0.428 RESID 95 (L): CB 40.328 40.328 41.282 -0.954 RESID 95 (L): H 7.892 7.892 7.488 0.404 RESID 96 (S): N 116.032 116.032 114.295 1.737 RESID 96 (S): C 176.343 176.343 176.722 -0.379 RESID 96 (S): H 8.410 8.410 7.754 0.656 RESID 97 (V): N 119.385 119.385 121.432 -2.047 RESID 97 (V): C 176.280 176.280 177.666 -1.386 RESID 97 (V): CA 65.026 65.026 66.224 -1.198 RESID 97 (V): CB 30.051 30.051 31.589 -1.538 RESID 97 (V): H 7.255 7.255 7.454 -0.199 RESID 98 (F): N 116.761 116.761 118.124 -1.363 RESID 98 (F): C 176.206 176.206 176.224 -0.018 RESID 98 (F): CA 60.197 60.197 59.928 0.268 RESID 98 (F): CB 38.894 38.894 38.962 -0.068 RESID 98 (F): H 7.151 7.151 7.858 -0.707 RESID 99 (S): N 115.449 115.449 114.720 0.729 RESID 99 (S): C 177.006 177.006 175.003 2.003 RESID 99 (S): CA 58.486 58.486 60.317 -1.831 RESID 99 (S): CB 63.834 63.834 64.259 -0.425 RESID 99 (S): H 7.270 7.270 7.715 -0.445 RESID 100 (D): C 177.042 177.042 177.339 -0.297 RESID 100 (D): CA 56.179 56.179 55.065 1.114 RESID 100 (D): CB 40.236 40.236 42.804 -2.568 RESID 101 (T): N 111.076 111.076 116.640 -5.564 RESID 101 (T): C 174.909 174.909 174.963 -0.054 RESID 101 (T): CA 62.052 62.052 64.862 -2.810 RESID 101 (T): CB 68.486 68.486 69.025 -0.538 RESID 101 (T): H 8.147 8.147 7.553 0.594 RESID 102 (A): N 124.196 124.196 124.947 -0.751 RESID 102 (A): C 176.760 176.760 176.804 -0.044 RESID 102 (A): CA 51.503 51.503 52.024 -0.521 RESID 102 (A): CB 18.292 18.292 17.967 0.325 RESID 102 (A): H 6.801 6.801 7.336 -0.535 RESID 103 (T): N 111.513 111.513 117.014 -5.501 RESID 103 (T): C 173.925 173.925 174.352 -0.427 RESID 103 (T): CA 59.311 59.311 59.458 -0.147 RESID 103 (T): CB 67.581 67.581 68.732 -1.151 RESID 103 (T): H 6.254 6.254 7.672 -1.418 RESID 104 (P): C 178.402 178.402 178.583 -0.181 RESID 104 (P): CA 65.134 65.134 66.453 -1.319 RESID 104 (P): CB 30.549 30.549 31.650 -1.101 RESID 105 (D): N 116.469 116.469 115.947 0.522 RESID 105 (D): C 178.059 178.059 178.509 -0.450 RESID 105 (D): CA 56.868 56.868 57.201 -0.333 RESID 105 (D): CB 39.346 39.346 40.304 -0.958 RESID 105 (D): H 8.341 8.341 8.681 -0.340 RESID 106 (I): N 122.738 122.738 119.039 3.699 RESID 106 (I): C 178.111 178.111 178.169 -0.058 RESID 106 (I): CA 63.250 63.250 61.556 1.694 RESID 106 (I): CB 36.749 36.749 36.608 0.141 RESID 106 (I): H 7.443 7.443 7.540 -0.097 RESID 107 (K): N 119.677 119.677 121.732 -2.055 RESID 107 (K): C 178.667 178.667 179.022 -0.355 RESID 107 (K): CA 60.053 60.053 60.621 -0.568 RESID 107 (K): CB 33.061 33.061 32.539 0.522 RESID 107 (K): H 7.599 7.599 8.774 -1.175 RESID 108 (S): N 113.117 113.117 115.240 -2.123 RESID 108 (S): C 175.513 175.513 176.770 -1.257 RESID 108 (S): CA 61.857 61.857 61.843 0.014 RESID 108 (S): CB 63.068 63.068 62.601 0.467 RESID 108 (S): H 8.470 8.470 8.019 0.451 RESID 109 (H): N 123.175 123.175 123.635 -0.460 RESID 109 (H): C 178.143 178.143 177.617 0.526 RESID 109 (H): CA 59.272 59.272 60.488 -1.216 RESID 109 (H): CB 29.880 29.880 30.053 -0.173 RESID 109 (H): H 7.991 7.991 7.740 0.251 RESID 110 (Y): N 115.595 115.595 118.037 -2.442 RESID 110 (Y): C 177.946 177.946 177.854 0.092 RESID 110 (Y): CA 63.475 63.475 61.246 2.229 RESID 110 (Y): CB 37.757 37.757 37.917 -0.160 RESID 110 (Y): H 8.060 8.060 8.380 -0.320 RESID 111 (A): N 122.009 122.009 122.530 -0.521 RESID 111 (A): C 175.937 175.937 179.162 -3.225 RESID 111 (A): CA 55.194 55.194 55.095 0.099 RESID 111 (A): CB 17.798 17.798 17.917 -0.119 RESID 111 (A): H 8.293 8.293 8.074 0.219 RESID 112 (F): N 116.615 116.615 119.921 -3.306 RESID 112 (F): C 175.710 175.710 177.390 -1.680 RESID 112 (F): CA 61.706 61.706 60.962 0.744 RESID 112 (F): CB 38.140 38.140 38.655 -0.515 RESID 112 (F): H 7.589 7.589 7.929 -0.340 RESID 113 (R): N 113.262 113.262 118.631 -5.369 RESID 113 (R): C 179.471 179.471 178.450 1.021 RESID 113 (R): CA 58.196 58.196 59.299 -1.103 RESID 113 (R): CB 28.974 28.974 30.037 -1.063 RESID 113 (R): H 7.090 7.090 7.583 -0.493 RESID 114 (I): N 120.843 120.843 118.868 1.975 RESID 114 (I): C 176.198 176.198 177.544 -1.346 RESID 114 (I): CA 64.422 64.422 64.086 0.336 RESID 114 (I): CB 35.688 35.688 38.203 -2.515 RESID 114 (I): H 7.703 7.703 8.065 -0.362 RESID 115 (F): N 117.636 117.636 117.810 -0.174 RESID 115 (F): C 173.157 173.157 176.240 -3.083 RESID 115 (F): CA 54.471 54.471 59.406 -4.935 RESID 115 (F): CB 35.927 35.927 38.746 -2.819 RESID 115 (F): H 7.185 7.185 8.476 -1.291 RESID 116 (D): N 118.365 118.365 118.950 -0.585 RESID 116 (D): C 176.437 176.437 177.754 -1.317 RESID 116 (D): CA 50.861 50.861 53.377 -2.517 RESID 116 (D): CB 37.014 37.014 39.706 -2.692 RESID 116 (D): H 6.856 6.856 7.390 -0.534 RESID 117 (F): N 121.864 121.864 128.140 -6.276 RESID 117 (F): C 176.620 176.620 175.773 0.847 RESID 117 (F): CA 62.410 62.410 60.941 1.469 RESID 117 (F): CB 39.254 39.254 39.293 -0.039 RESID 117 (F): H 7.462 7.462 8.164 -0.702 RESID 118 (D): N 114.866 114.866 116.619 -1.753 RESID 118 (D): C 176.206 176.206 175.713 0.493 RESID 118 (D): CA 52.534 52.534 55.104 -2.570 RESID 118 (D): CB 39.212 39.212 40.501 -1.289 RESID 118 (D): H 8.048 8.048 8.272 -0.224 RESID 119 (D): N 116.761 116.761 116.328 0.433 RESID 119 (D): C 175.386 175.386 175.996 -0.610 RESID 119 (D): CA 56.364 56.364 55.648 0.716 RESID 119 (D): CB 40.075 40.075 39.484 0.591 RESID 119 (D): H 8.144 8.144 8.009 0.135 RESID 120 (D): N 119.094 119.094 117.455 1.639 RESID 120 (D): C 178.404 178.404 177.315 1.089 RESID 120 (D): CA 53.933 53.933 55.011 -1.077 RESID 120 (D): CB 40.928 40.928 41.780 -0.852 RESID 120 (D): H 8.124 8.124 8.467 -0.343 RESID 121 (G): N 115.303 115.303 108.106 7.197 RESID 121 (G): C 173.571 173.571 174.229 -0.658 RESID 121 (G): CA 45.172 45.172 45.174 -0.002 RESID 121 (G): H 10.971 10.971 8.811 2.160 RESID 122 (T): N 110.930 110.930 118.738 -7.808 RESID 122 (T): C 173.029 173.029 174.177 -1.148 RESID 122 (T): CA 59.944 59.944 63.142 -3.199 RESID 122 (T): CB 72.345 72.345 70.094 2.251 RESID 122 (T): H 7.728 7.728 8.122 -0.394 RESID 123 (L): N 125.508 125.508 123.781 1.727 RESID 123 (L): C 175.815 175.815 175.891 -0.076 RESID 123 (L): CA 53.373 53.373 53.213 0.160 RESID 123 (L): CB 39.905 39.905 44.698 -4.793 RESID 123 (L): H 9.627 9.627 8.210 1.417 RESID 124 (N): N 123.904 123.904 120.747 3.157 RESID 124 (N): CA 49.532 49.532 50.730 -1.198 RESID 124 (N): CB 39.315 39.315 40.330 -1.015 RESID 124 (N): H 8.700 8.700 8.427 0.273 RESID 125 (R): C 178.331 178.331 178.533 -0.202 RESID 125 (R): CA 60.901 60.901 60.657 0.244 RESID 125 (R): CB 29.268 29.268 30.022 -0.754 RESID 126 (E): N 120.114 120.114 119.645 0.469 RESID 126 (E): C 179.537 179.537 179.337 0.200 RESID 126 (E): CA 59.291 59.291 59.392 -0.101 RESID 126 (E): CB 27.994 27.994 29.291 -1.296 RESID 126 (E): H 7.679 7.679 8.545 -0.866 RESID 127 (D): N 122.009 122.009 121.386 0.623 RESID 127 (D): C 180.544 180.544 178.440 2.104 RESID 127 (D): CA 58.102 58.102 57.298 0.804 RESID 127 (D): CB 40.578 40.578 40.268 0.310 RESID 127 (D): H 8.242 8.242 9.201 -0.959 RESID 128 (L): C 178.251 178.251 178.980 -0.729 RESID 128 (L): CA 57.114 57.114 57.785 -0.671 RESID 128 (L): CB 41.148 41.148 41.630 -0.482 RESID 129 (S): N 116.324 116.324 114.663 1.661 RESID 129 (S): C 176.599 176.599 177.347 -0.748 RESID 129 (S): CA 61.113 61.113 61.538 -0.425 RESID 129 (S): CB 62.531 62.531 62.649 -0.118 RESID 129 (S): H 8.293 8.293 8.248 0.045 RESID 130 (R): N 122.155 122.155 121.840 0.315 RESID 130 (R): C 179.087 179.087 178.417 0.670 RESID 130 (R): CA 58.961 58.961 58.757 0.204 RESID 130 (R): CB 27.751 27.751 30.152 -2.401 RESID 130 (R): H 7.590 7.590 7.621 -0.031 RESID 131 (L): N 122.447 122.447 121.694 0.753 RESID 131 (L): C 178.570 178.570 178.555 0.015 RESID 131 (L): CA 58.854 58.854 58.278 0.577 RESID 131 (L): CB 41.661 41.661 42.140 -0.479 RESID 131 (L): H 8.307 8.307 7.655 0.652 RESID 132 (V): N 118.802 118.802 115.354 3.448 RESID 132 (V): C 178.948 178.948 177.208 1.740 RESID 132 (V): CA 66.493 66.493 66.680 -0.187 RESID 132 (V): CB 30.693 30.693 31.716 -1.023 RESID 132 (V): H 8.438 8.438 8.475 -0.037 RESID 133 (N): N 119.677 119.677 119.255 0.422 RESID 133 (N): C 177.953 177.953 177.636 0.317 RESID 133 (N): CA 55.949 55.949 55.755 0.194 RESID 133 (N): CB 37.883 37.883 38.037 -0.154 RESID 133 (N): H 8.057 8.057 7.680 0.377 RESID 134 (C): N 118.219 118.219 119.105 -0.886 RESID 134 (C): C 176.122 176.122 177.411 -1.289 RESID 134 (C): CA 62.189 62.189 63.974 -1.785 RESID 134 (C): CB 26.929 26.929 27.534 -0.605 RESID 134 (C): H 7.851 7.851 8.093 -0.242 RESID 135 (L): N 117.782 117.782 118.879 -1.097 RESID 135 (L): C 178.231 178.231 179.051 -0.820 RESID 135 (L): CA 56.164 56.164 57.353 -1.189 RESID 135 (L): CB 41.312 41.312 41.645 -0.334 RESID 135 (L): H 7.691 7.691 7.799 -0.108 RESID 136 (T): N 109.763 109.763 113.635 -3.872 RESID 136 (T): C 175.724 175.724 175.259 0.465 RESID 136 (T): CA 62.297 62.297 65.443 -3.146 RESID 136 (T): CB 69.800 69.800 69.272 0.528 RESID 136 (T): H 7.785 7.785 7.856 -0.071 RESID 137 (G): N 110.638 110.638 108.426 2.212 RESID 137 (G): C 174.231 174.231 172.367 1.864 RESID 137 (G): CA 45.190 45.190 44.776 0.414 RESID 137 (G): H 7.797 7.797 7.919 -0.122 RESID 138 (E): N 120.260 120.260 122.760 -2.500 RESID 138 (E): C 177.043 177.043 177.795 -0.752 RESID 138 (E): CA 56.487 56.487 57.404 -0.917 RESID 138 (E): CB 29.716 29.716 30.032 -0.316 RESID 138 (E): H 8.239 8.239 7.782 0.457 RESID 139 (G): N 109.909 109.909 112.493 -2.584 RESID 139 (G): C 174.400 174.400 173.214 1.186 RESID 139 (G): CA 45.005 45.005 44.938 0.068 RESID 139 (G): H 8.221 8.221 8.779 -0.558 RESID 141 (D): C 176.480 176.480 176.643 -0.163 RESID 141 (D): CA 54.640 54.640 54.896 -0.256 RESID 141 (D): CB 40.384 40.384 41.167 -0.783 RESID 142 (T): N 112.242 112.242 113.359 -1.117 RESID 142 (T): C 174.251 174.251 174.863 -0.612 RESID 142 (T): CA 61.436 61.436 62.344 -0.908 RESID 142 (T): CB 69.364 69.364 69.365 -0.001 RESID 142 (T): H 7.585 7.585 7.747 -0.162 RESID 143 (R): N 123.467 123.467 119.885 3.582 RESID 143 (R): C 176.360 176.360 175.294 1.066 RESID 143 (R): CA 55.734 55.734 57.124 -1.390 RESID 143 (R): CB 29.933 29.933 28.730 1.203 RESID 143 (R): H 7.833 7.833 8.461 -0.628 RESID 144 (L): N 124.342 124.342 122.808 1.534 RESID 144 (L): C 177.614 177.614 175.567 2.047 RESID 144 (L): CA 54.335 54.335 53.145 1.190 RESID 144 (L): CB 42.518 42.518 45.724 -3.206 RESID 144 (L): H 8.377 8.377 8.146 0.231 RESID 145 (S): N 119.385 119.385 117.293 2.092 RESID 145 (S): C 174.748 174.748 173.600 1.148 RESID 145 (S): CA 57.132 57.132 59.480 -2.348 RESID 145 (S): CB 64.882 64.882 63.637 1.245 RESID 145 (S): H 8.935 8.935 8.373 0.562 RESID 147 (S): C 177.296 177.296 176.214 1.082 RESID 147 (S): CA 60.665 60.665 61.109 -0.444 RESID 147 (S): CB 62.108 62.108 62.464 -0.356 RESID 148 (E): N 124.488 124.488 121.203 3.285 RESID 148 (E): C 179.525 179.525 178.720 0.805 RESID 148 (E): CA 58.639 58.639 58.875 -0.236 RESID 148 (E): CB 29.607 29.607 28.942 0.665 RESID 148 (E): H 7.645 7.645 8.438 -0.793 RESID 149 (M): N 120.260 120.260 119.745 0.515 RESID 149 (M): C 177.117 177.117 177.850 -0.733 RESID 149 (M): CA 58.501 58.501 56.878 1.623 RESID 149 (M): CB 31.418 31.418 32.244 -0.826 RESID 149 (M): H 8.630 8.630 8.035 0.595 RESID 150 (K): N 119.239 119.239 120.044 -0.805 RESID 150 (K): C 178.012 178.012 178.809 -0.797 RESID 150 (K): CA 59.607 59.607 59.722 -0.115 RESID 150 (K): CB 31.378 31.378 32.333 -0.955 RESID 150 (K): H 7.733 7.733 8.038 -0.305 RESID 151 (Q): N 116.907 116.907 117.242 -0.335 RESID 151 (Q): C 178.172 178.172 178.608 -0.436 RESID 151 (Q): CA 58.316 58.316 57.638 0.678 RESID 151 (Q): CB 28.107 28.107 28.338 -0.231 RESID 151 (Q): H 7.513 7.513 7.736 -0.223 RESID 152 (L): N 120.989 120.989 122.675 -1.686 RESID 152 (L): C 179.226 179.226 178.623 0.603 RESID 152 (L): CA 58.150 58.150 58.172 -0.022 RESID 152 (L): CB 40.993 40.993 41.670 -0.677 RESID 152 (L): H 7.819 7.819 7.631 0.188 RESID 153 (I): N 119.823 119.823 118.622 1.201 RESID 153 (I): C 177.893 177.893 178.439 -0.546 RESID 153 (I): CA 65.309 65.309 63.792 1.517 RESID 153 (I): CB 36.866 36.866 36.222 0.644 RESID 153 (I): H 8.210 8.210 7.641 0.569 RESID 154 (D): N 120.114 120.114 120.978 -0.864 RESID 154 (D): C 179.605 179.605 178.967 0.638 RESID 154 (D): CA 57.453 57.453 57.572 -0.119 RESID 154 (D): CB 38.949 38.949 39.968 -1.019 RESID 154 (D): H 8.581 8.581 8.006 0.575 RESID 155 (N): N 120.114 120.114 118.515 1.599 RESID 155 (N): C 177.813 177.813 177.969 -0.156 RESID 155 (N): CA 56.164 56.164 55.895 0.269 RESID 155 (N): CB 38.068 38.068 38.336 -0.268 RESID 155 (N): H 8.150 8.150 8.262 -0.112 RESID 156 (I): N 122.301 122.301 121.442 0.859 RESID 156 (I): C 180.182 180.182 178.126 2.056 RESID 156 (I): CA 65.202 65.202 65.696 -0.494 RESID 156 (I): CB 37.516 37.516 38.036 -0.520 RESID 156 (I): H 8.360 8.360 7.821 0.539 RESID 157 (L): N 121.864 121.864 120.391 1.473 RESID 157 (L): C 178.859 178.859 179.316 -0.457 RESID 157 (L): CA 58.101 58.101 58.247 -0.146 RESID 157 (L): CB 40.133 40.133 41.598 -1.465 RESID 157 (L): H 8.283 8.283 8.348 -0.065 RESID 158 (E): N 120.843 120.843 119.144 1.699 RESID 158 (E): C 179.062 179.062 179.312 -0.250 RESID 158 (E): CA 59.184 59.184 59.305 -0.121 RESID 158 (E): CB 28.687 28.687 29.651 -0.964 RESID 158 (E): H 8.465 8.465 8.267 0.198 RESID 159 (E): N 114.574 114.574 117.615 -3.041 RESID 159 (E): C 178.090 178.090 177.622 0.468 RESID 159 (E): CA 57.544 57.544 58.389 -0.845 RESID 159 (E): CB 30.115 30.115 29.750 0.365 RESID 159 (E): H 7.651 7.651 8.276 -0.625 RESID 160 (S): N 110.492 110.492 113.146 -2.654 RESID 160 (S): C 174.309 174.309 174.267 0.042 RESID 160 (S): CA 59.252 59.252 59.987 -0.736 RESID 160 (S): CB 65.311 65.311 64.220 1.091 RESID 160 (S): H 7.670 7.670 8.021 -0.351 RESID 161 (D): N 120.551 120.551 121.188 -0.637 RESID 161 (D): C 177.190 177.190 176.055 1.135 RESID 161 (D): CA 52.417 52.417 54.384 -1.967 RESID 161 (D): CB 38.955 38.955 41.687 -2.732 RESID 161 (D): H 8.437 8.437 8.013 0.424 RESID 162 (I): N 126.820 126.820 120.092 6.728 RESID 162 (I): C 177.878 177.878 176.414 1.464 RESID 162 (I): CA 63.556 63.556 63.085 0.471 RESID 162 (I): CB 37.099 37.099 38.806 -1.708 RESID 162 (I): H 7.588 7.588 8.255 -0.667 RESID 163 (D): N 116.615 116.615 117.712 -1.097 RESID 163 (D): C 176.171 176.171 176.445 -0.274 RESID 163 (D): CA 53.253 53.253 54.950 -1.698 RESID 163 (D): CB 38.780 38.780 40.152 -1.372 RESID 163 (D): H 8.247 8.247 8.292 -0.045 RESID 164 (R): N 115.303 115.303 115.313 -0.010 RESID 164 (R): C 176.086 176.086 175.823 0.263 RESID 164 (R): CA 56.538 56.538 56.913 -0.375 RESID 164 (R): CB 25.527 25.527 28.485 -2.958 RESID 164 (R): H 7.597 7.597 8.208 -0.611 RESID 165 (D): N 120.551 120.551 117.939 2.612 RESID 165 (D): C 177.731 177.731 177.729 0.002 RESID 165 (D): CA 53.636 53.636 55.270 -1.634 RESID 165 (D): CB 40.311 40.311 40.651 -0.340 RESID 165 (D): H 8.603 8.603 8.318 0.285 RESID 166 (G): N 114.283 114.283 106.509 7.774 RESID 166 (G): C 173.220 173.220 173.749 -0.529 RESID 166 (G): CA 44.931 44.931 45.190 -0.259 RESID 166 (G): H 10.434 10.434 8.721 1.713 RESID 167 (T): N 110.201 110.201 111.015 -0.814 RESID 167 (T): C 173.793 173.793 173.049 0.744 RESID 167 (T): CA 59.054 59.054 60.232 -1.178 RESID 167 (T): CB 72.483 72.483 72.288 0.195 RESID 167 (T): H 8.087 8.087 8.432 -0.345 RESID 168 (I): N 124.779 124.779 122.407 2.372 RESID 168 (I): C 175.685 175.685 175.003 0.682 RESID 168 (I): CA 59.077 59.077 60.182 -1.105 RESID 168 (I): CB 38.406 38.406 41.284 -2.878 RESID 168 (I): H 9.275 9.275 8.137 1.138 RESID 169 (N): N 109.180 109.180 125.269 -16.089 RESID 169 (N): C 175.095 175.095 176.260 -1.165 RESID 169 (N): CA 50.952 50.952 51.998 -1.046 RESID 169 (N): CB 38.206 38.206 39.325 -1.119 RESID 169 (N): H 9.154 9.154 8.356 0.798 RESID 170 (L): N 120.697 120.697 118.552 2.145 RESID 170 (L): C 178.160 178.160 177.769 0.391 RESID 170 (L): CA 58.382 58.382 57.780 0.602 RESID 170 (L): CB 40.478 40.478 41.376 -0.898 RESID 170 (L): H 8.162 8.162 7.982 0.180 RESID 171 (S): N 114.283 114.283 114.285 -0.002 RESID 171 (S): C 178.124 178.124 177.068 1.056 RESID 171 (S): CA 60.901 60.901 61.516 -0.615 RESID 171 (S): CB 62.358 62.358 62.571 -0.213 RESID 171 (S): H 7.812 7.812 7.946 -0.134 RESID 172 (E): N 124.050 124.050 121.916 2.134 RESID 172 (E): C 179.334 179.334 178.948 0.386 RESID 172 (E): CA 58.842 58.842 58.979 -0.137 RESID 172 (E): CB 28.784 28.784 29.629 -0.845 RESID 172 (E): H 8.540 8.540 9.070 -0.530 RESID 173 (F): N 121.864 121.864 121.136 0.728 RESID 173 (F): C 176.340 176.340 177.216 -0.876 RESID 173 (F): CA 61.172 61.172 61.509 -0.337 RESID 173 (F): CB 39.661 39.661 39.297 0.364 RESID 173 (F): H 8.738 8.738 8.497 0.241 RESID 174 (Q): N 117.198 117.198 118.551 -1.353 RESID 174 (Q): C 178.868 178.868 177.641 1.227 RESID 174 (Q): CA 59.069 59.069 59.249 -0.180 RESID 174 (Q): CB 27.520 27.520 28.627 -1.107 RESID 174 (Q): H 8.912 8.912 8.146 0.766 RESID 175 (H): N 120.697 120.697 118.698 1.999 RESID 175 (H): C 177.236 177.236 178.273 -1.037 RESID 175 (H): CA 59.715 59.715 59.649 0.066 RESID 175 (H): CB 29.579 29.579 29.793 -0.214 RESID 175 (H): H 8.165 8.165 7.603 0.562 RESID 176 (V): N 117.927 117.927 119.766 -1.839 RESID 176 (V): C 178.749 178.749 178.428 0.321 RESID 176 (V): CA 65.632 65.632 66.295 -0.663 RESID 176 (V): CB 30.616 30.616 31.373 -0.757 RESID 176 (V): H 7.654 7.654 8.182 -0.528 RESID 177 (I): N 117.636 117.636 117.755 -0.119 RESID 177 (I): C 178.331 178.331 176.508 1.823 RESID 177 (I): CA 62.512 62.512 63.966 -1.454 RESID 177 (I): CB 35.259 35.259 37.076 -1.817 RESID 177 (I): H 7.540 7.540 7.744 -0.204 RESID 178 (S): C 174.450 174.450 174.365 0.085 RESID 178 (S): CA 60.450 60.450 57.865 2.585 RESID 178 (S): CB 62.849 62.849 62.925 -0.076 RESID 179 (R): N 118.073 118.073 121.989 -3.916 RESID 179 (R): C 176.778 176.778 175.785 0.993 RESID 179 (R): CA 55.196 55.196 57.061 -1.865 RESID 179 (R): CB 29.291 29.291 32.040 -2.749 RESID 179 (R): H 6.975 6.975 7.280 -0.305 RESID 180 (S): N 117.927 117.927 113.739 4.188 RESID 180 (S): CA 55.949 55.949 56.261 -0.312 RESID 180 (S): CB 63.786 63.786 65.144 -1.358 RESID 180 (S): H 7.391 7.391 7.586 -0.195 RESID 183 (F): C 176.466 176.466 177.763 -1.297 RESID 183 (F): CA 57.576 57.576 60.019 -2.443 RESID 183 (F): CB 39.466 39.466 38.326 1.140 RESID 184 (A): N 123.904 123.904 122.444 1.460 RESID 184 (A): CA 55.030 55.030 54.779 0.251 RESID 184 (A): CB 18.190 18.190 18.512 -0.322 RESID 184 (A): H 8.032 8.032 7.496 0.536 RESID 188 (K): C 175.805 175.805 176.263 -0.458 RESID 188 (K): CA 56.150 56.150 59.196 -3.046 RESID 188 (K): CB 31.554 31.554 32.932 -1.378 RESID 189 (I): N 122.155 122.155 117.659 4.496 RESID 189 (I): C 175.725 175.725 175.075 0.650 RESID 189 (I): CA 60.541 60.541 59.373 1.168 RESID 189 (I): CB 37.939 37.939 39.335 -1.396 RESID 189 (I): H 7.940 7.940 8.177 -0.237 RESID 190 (V): N 125.945 125.945 126.954 -1.009 RESID 190 (V): C 174.938 174.938 175.913 -0.975 RESID 190 (V): CA 61.870 61.870 62.742 -0.872 RESID 190 (V): CB 31.892 31.892 32.361 -0.469 RESID 190 (V): H 8.076 8.076 8.423 -0.347 N HA C CA CB H RESID 10 (K): ----- ----- 0.617 1.367 -0.364 ----- RESID 11 (E): 0.239 ----- 0.635 1.024 -1.002 1.214 RESID 12 (L): 1.433 ----- -0.238 -0.367 -0.576 -0.396 RESID 13 (L): -0.861 ----- 0.666 -0.084 -0.052 0.819 RESID 14 (A): -0.547 ----- 0.580 -0.102 -0.352 -0.010 RESID 15 (E): -0.312 ----- 0.987 -0.082 -1.149 -0.119 RESID 16 (Y): -0.641 ----- 0.663 -0.488 -0.899 0.770 RESID 17 (Q): 2.681 ----- -0.359 0.619 0.035 0.736 RESID 18 (D): -2.928 ----- 0.081 -1.200 -0.430 -0.055 RESID 19 (L): -1.892 ----- 0.411 0.812 0.907 -1.130 RESID 20 (T): -5.126 ----- -2.641 -2.969 1.061 -0.615 RESID 21 (F): -4.786 ----- -0.123 -1.981 -1.753 -0.239 RESID 22 (L): 0.072 ----- -0.101 0.079 2.236 -0.353 RESID 23 (T): -7.347 ----- 1.255 -1.651 1.193 0.429 RESID 24 (K): 1.437 ----- -0.441 2.994 -2.041 0.330 RESID 25 (Q): -5.046 ----- 0.958 -0.249 -1.372 -0.133 RESID 26 (E): -0.368 ----- 0.375 -0.439 0.765 -0.423 RESID 27 (I): 4.481 ----- -0.509 2.611 0.343 0.637 RESID 28 (L): -2.123 ----- 1.795 -0.162 -0.947 -0.244 RESID 29 (L): 1.440 ----- 0.499 0.135 -0.744 -0.358 RESID 30 (A): 0.926 ----- 0.423 -0.124 0.072 0.034 RESID 31 (H): -0.558 ----- 0.117 2.318 0.539 0.300 RESID 32 (R): 2.431 ----- 0.818 0.383 -0.970 0.268 RESID 33 (R): -0.392 ----- -0.319 -0.110 -0.783 0.703 RESID 34 (F): 3.412 ----- -0.133 0.932 1.078 0.532 RESID 35 (C): -4.337 ----- 0.032 2.303 0.146 0.325 RESID 36 (E): -3.139 ----- -0.388 -0.854 -0.769 -0.326 RESID 37 (L): -0.523 ----- -0.463 -1.734 -1.407 -0.141 RESID 38 (L): 0.258 ----- 0.503 0.284 -2.002 -0.203 RESID 40 (Q): ----- ----- -0.522 0.270 -0.439 ----- RESID 41 (E): -0.791 ----- -0.616 -0.084 -1.391 0.728 RESID 42 (Q): 1.579 ----- -1.690 -0.477 0.861 0.312 RESID 43 (R): -3.823 ----- -0.180 -0.001 -1.292 -0.479 RESID 44 (S): -0.996 ----- -0.459 -1.205 0.117 -0.295 RESID 45 (V): ----- ----- 0.678 2.019 -1.550 ----- RESID 46 (E): -0.983 ----- 1.711 0.720 -0.981 0.255 RESID 47 (S): 0.508 ----- 2.535 0.334 -1.501 -0.030 RESID 48 (S): 1.907 ----- 0.352 -0.012 -0.061 0.932 RESID 49 (L): 0.193 ----- -1.113 -0.174 -2.120 -1.024 RESID 50 (R): -1.249 ----- 0.104 -1.653 -0.755 -0.738 RESID 51 (A): 2.635 ----- 0.894 1.158 0.018 -0.344 RESID 52 (Q): -1.500 ----- -0.007 -1.328 -0.053 -0.101 RESID 53 (V): 3.757 ----- -0.216 -0.020 0.550 0.923 RESID 54 (P): ----- ----- 0.877 -1.185 -0.049 ----- RESID 55 (F): -1.968 ----- 0.212 -4.550 -3.338 -1.120 RESID 56 (E): -0.054 ----- 0.206 0.476 0.104 0.550 RESID 57 (Q): -2.724 ----- -0.032 -1.366 1.177 -1.107 RESID 58 (I): 3.005 ----- -1.322 -1.243 -0.987 -0.231 RESID 59 (L): -0.877 ----- -0.242 -0.108 -0.924 0.931 RESID 60 (S): -3.015 ----- -0.512 -0.813 1.212 -0.323 RESID 61 (L): 1.925 ----- 1.960 1.510 -3.315 0.522 RESID 62 (P): ----- ----- -0.183 0.112 -0.964 ----- RESID 63 (E): -1.001 ----- -2.817 0.394 -1.494 1.229 RESID 64 (L): -3.068 ----- -1.041 -1.857 2.220 -0.433 RESID 65 (K): -1.568 ----- -0.903 1.027 -0.921 0.354 RESID 66 (A): ----- ----- -0.760 -2.430 -0.647 ----- RESID 67 (N): 5.184 ----- 2.189 -0.101 1.911 0.570 RESID 68 (P): ----- ----- 1.961 0.103 0.003 ----- RESID 69 (F): 3.201 ----- 0.985 0.502 0.589 1.511 RESID 70 (K): -2.677 ----- -1.926 0.488 -0.996 -0.306 RESID 71 (E): 0.389 ----- -0.123 0.941 -1.168 -0.198 RESID 72 (R): 0.013 ----- -0.922 -2.805 -1.559 0.040 RESID 73 (I): -1.868 ----- -0.491 0.497 -0.710 -0.120 RESID 74 (C): -2.313 ----- -2.187 2.748 -2.071 -0.661 RESID 75 (R): -5.247 ----- 0.009 -0.103 -0.810 -0.857 RESID 76 (V): -0.281 ----- 0.126 -0.453 -0.917 -0.056 RESID 77 (F): -2.158 ----- -0.805 1.236 -1.639 -0.396 RESID 78 (S): -1.515 ----- 2.782 -0.318 -0.251 -0.964 RESID 79 (T): 1.159 ----- 2.206 0.602 0.215 0.727 RESID 80 (S): -0.548 ----- 2.944 0.509 -1.184 -0.085 RESID 81 (P): ----- ----- 1.177 0.910 -0.601 ----- RESID 82 (A): -1.740 ----- 0.600 0.040 -1.569 -0.139 RESID 83 (K): 0.477 ----- 0.177 -0.917 -1.182 -0.031 RESID 84 (D): -2.129 ----- -0.114 -1.887 -0.283 -0.490 RESID 85 (S): 0.347 ----- -0.013 -0.160 -0.751 -0.199 RESID 86 (L): 0.522 ----- 0.369 0.264 -1.877 1.136 RESID 87 (S): 0.486 ----- -0.740 -0.394 1.081 -0.429 RESID 88 (F): -1.809 ----- 0.045 1.567 -0.890 0.907 RESID 89 (E): -2.932 ----- 0.118 0.764 -0.645 1.325 RESID 90 (D): 2.190 ----- -1.073 -0.066 1.162 -0.488 RESID 91 (F): 0.531 ----- -0.796 -1.231 -0.098 0.373 RESID 92 (L): -1.700 ----- 0.877 -0.782 -1.380 0.172 RESID 93 (D): 1.222 ----- -1.506 -0.413 -0.789 -0.146 RESID 94 (L): 1.177 ----- -0.009 -0.105 -0.562 0.257 RESID 95 (L): -2.553 ----- 2.222 -0.428 -0.954 0.404 RESID 96 (S): 1.737 ----- -0.379 ----- ----- 0.656 RESID 97 (V): -2.047 ----- -1.386 -1.198 -1.538 -0.199 RESID 98 (F): -1.363 ----- -0.018 0.268 -0.068 -0.707 RESID 99 (S): 0.729 ----- 2.003 -1.831 -0.425 -0.445 RESID 100 (D): ----- ----- -0.297 1.114 -2.568 ----- RESID 101 (T): -5.564 ----- -0.054 -2.810 -0.538 0.594 RESID 102 (A): -0.751 ----- -0.044 -0.521 0.325 -0.535 RESID 103 (T): -5.501 ----- -0.427 -0.147 -1.151 -1.418 RESID 104 (P): ----- ----- -0.181 -1.319 -1.101 ----- RESID 105 (D): 0.522 ----- -0.450 -0.333 -0.958 -0.340 RESID 106 (I): 3.699 ----- -0.058 1.694 0.141 -0.097 RESID 107 (K): -2.055 ----- -0.355 -0.568 0.522 -1.175 RESID 108 (S): -2.123 ----- -1.257 0.014 0.467 0.451 RESID 109 (H): -0.460 ----- 0.526 -1.216 -0.173 0.251 RESID 110 (Y): -2.442 ----- 0.092 2.229 -0.160 -0.320 RESID 111 (A): -0.521 ----- -3.225 0.099 -0.119 0.219 RESID 112 (F): -3.306 ----- -1.680 0.744 -0.515 -0.340 RESID 113 (R): -5.369 ----- 1.021 -1.103 -1.063 -0.493 RESID 114 (I): 1.975 ----- -1.346 0.336 -2.515 -0.362 RESID 115 (F): -0.174 ----- -3.083 -4.935 -2.819 -1.291 RESID 116 (D): -0.585 ----- -1.317 -2.517 -2.692 -0.534 RESID 117 (F): -6.276 ----- 0.847 1.469 -0.039 -0.702 RESID 118 (D): -1.753 ----- 0.493 -2.570 -1.289 -0.224 RESID 119 (D): 0.433 ----- -0.610 0.716 0.591 0.135 RESID 120 (D): 1.639 ----- 1.089 -1.077 -0.852 -0.343 RESID 121 (G): 7.197 ----- -0.658 -0.002 ----- 2.160 RESID 122 (T): -7.808 ----- -1.148 -3.199 2.251 -0.394 RESID 123 (L): 1.727 ----- -0.076 0.160 -4.793 1.417 RESID 124 (N): 3.157 ----- ----- -1.198 -1.015 0.273 RESID 125 (R): ----- ----- -0.202 0.244 -0.754 ----- RESID 126 (E): 0.469 ----- 0.200 -0.101 -1.296 -0.866 RESID 127 (D): 0.623 ----- 2.104 0.804 0.310 -0.959 RESID 128 (L): ----- ----- -0.729 -0.671 -0.482 ----- RESID 129 (S): 1.661 ----- -0.748 -0.425 -0.118 0.045 RESID 130 (R): 0.315 ----- 0.670 0.204 -2.401 -0.031 RESID 131 (L): 0.753 ----- 0.015 0.577 -0.479 0.652 RESID 132 (V): 3.448 ----- 1.740 -0.187 -1.023 -0.037 RESID 133 (N): 0.422 ----- 0.317 0.194 -0.154 0.377 RESID 134 (C): -0.886 ----- -1.289 -1.785 -0.605 -0.242 RESID 135 (L): -1.097 ----- -0.820 -1.189 -0.334 -0.108 RESID 136 (T): -3.872 ----- 0.465 -3.146 0.528 -0.071 RESID 137 (G): 2.212 ----- 1.864 0.414 ----- -0.122 RESID 138 (E): -2.500 ----- -0.752 -0.917 -0.316 0.457 RESID 139 (G): -2.584 ----- 1.186 0.068 ----- -0.558 RESID 141 (D): ----- ----- -0.163 -0.256 -0.783 ----- RESID 142 (T): -1.117 ----- -0.612 -0.908 -0.001 -0.162 RESID 143 (R): 3.582 ----- 1.066 -1.390 1.203 -0.628 RESID 144 (L): 1.534 ----- 2.047 1.190 -3.206 0.231 RESID 145 (S): 2.092 ----- 1.148 -2.348 1.245 0.562 RESID 147 (S): ----- ----- 1.082 -0.444 -0.356 ----- RESID 148 (E): 3.285 ----- 0.805 -0.236 0.665 -0.793 RESID 149 (M): 0.515 ----- -0.733 1.623 -0.826 0.595 RESID 150 (K): -0.805 ----- -0.797 -0.115 -0.955 -0.305 RESID 151 (Q): -0.335 ----- -0.436 0.678 -0.231 -0.223 RESID 152 (L): -1.686 ----- 0.603 -0.022 -0.677 0.188 RESID 153 (I): 1.201 ----- -0.546 1.517 0.644 0.569 RESID 154 (D): -0.864 ----- 0.638 -0.119 -1.019 0.575 RESID 155 (N): 1.599 ----- -0.156 0.269 -0.268 -0.112 RESID 156 (I): 0.859 ----- 2.056 -0.494 -0.520 0.539 RESID 157 (L): 1.473 ----- -0.457 -0.146 -1.465 -0.065 RESID 158 (E): 1.699 ----- -0.250 -0.121 -0.964 0.198 RESID 159 (E): -3.041 ----- 0.468 -0.845 0.365 -0.625 RESID 160 (S): -2.654 ----- 0.042 -0.736 1.091 -0.351 RESID 161 (D): -0.637 ----- 1.135 -1.967 -2.732 0.424 RESID 162 (I): 6.728 ----- 1.464 0.471 -1.708 -0.667 RESID 163 (D): -1.097 ----- -0.274 -1.698 -1.372 -0.045 RESID 164 (R): -0.010 ----- 0.263 -0.375 -2.958 -0.611 RESID 165 (D): 2.612 ----- 0.002 -1.634 -0.340 0.285 RESID 166 (G): 7.774 ----- -0.529 -0.259 ----- 1.713 RESID 167 (T): -0.814 ----- 0.744 -1.178 0.195 -0.345 RESID 168 (I): 2.372 ----- 0.682 -1.105 -2.878 1.138 RESID 169 (N): -16.089 ----- -1.165 -1.046 -1.119 0.798 RESID 170 (L): 2.145 ----- 0.391 0.602 -0.898 0.180 RESID 171 (S): -0.002 ----- 1.056 -0.615 -0.213 -0.134 RESID 172 (E): 2.134 ----- 0.386 -0.137 -0.845 -0.530 RESID 173 (F): 0.728 ----- -0.876 -0.337 0.364 0.241 RESID 174 (Q): -1.353 ----- 1.227 -0.180 -1.107 0.766 RESID 175 (H): 1.999 ----- -1.037 0.066 -0.214 0.562 RESID 176 (V): -1.839 ----- 0.321 -0.663 -0.757 -0.528 RESID 177 (I): -0.119 ----- 1.823 -1.454 -1.817 -0.204 RESID 178 (S): ----- ----- 0.085 2.585 -0.076 ----- RESID 179 (R): -3.916 ----- 0.993 -1.865 -2.749 -0.305 RESID 180 (S): 4.188 ----- ----- -0.312 -1.358 -0.195 RESID 183 (F): ----- ----- -1.297 -2.443 1.140 ----- RESID 184 (A): 1.460 ----- ----- 0.251 -0.322 0.536 RESID 188 (K): ----- ----- -0.458 -3.046 -1.378 ----- RESID 189 (I): 4.496 ----- 0.650 1.168 -1.396 -0.237 RESID 190 (V): -1.009 ----- -0.975 -0.872 -0.469 -0.347 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 157 Average Difference: 0.347 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 171 Average Difference: -0.073 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 173 Average Difference: 0.283 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 169 Average Difference: 0.617 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 157 Average Difference: -0.011 +/- 0.615 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 117.778 -0.725 RESID 9 (S): C 174.637 174.637 175.674 -1.037 RESID 9 (S): CA 57.078 57.078 57.322 -0.244 RESID 9 (S): CB 64.513 64.513 64.992 -0.479 RESID 9 (S): H 7.690 7.690 8.071 -0.381 RESID 10 (K): C 178.968 178.968 177.792 1.176 RESID 10 (K): CA 59.051 59.051 57.234 1.817 RESID 10 (K): CB 31.337 31.337 31.495 -0.158 RESID 11 (E): N 120.114 120.114 119.845 0.269 RESID 11 (E): C 178.968 178.968 178.351 0.617 RESID 11 (E): CA 59.607 59.607 58.616 0.991 RESID 11 (E): CB 27.967 27.967 28.993 -1.026 RESID 11 (E): H 8.720 8.720 7.563 1.157 RESID 12 (L): N 122.738 122.738 121.254 1.484 RESID 12 (L): C 178.749 178.749 178.926 -0.177 RESID 12 (L): CA 57.025 57.025 57.355 -0.330 RESID 12 (L): CB 41.114 41.114 41.691 -0.577 RESID 12 (L): H 7.613 7.613 7.847 -0.234 RESID 13 (L): N 118.510 118.510 119.634 -1.124 RESID 13 (L): C 178.788 178.788 177.728 1.060 RESID 13 (L): CA 57.670 57.670 57.935 -0.265 RESID 13 (L): CB 41.049 41.049 41.196 -0.147 RESID 13 (L): H 8.252 8.252 7.445 0.807 RESID 14 (A): N 119.968 119.968 120.047 -0.079 RESID 14 (A): C 180.023 180.023 179.510 0.513 RESID 14 (A): CA 54.542 54.542 54.685 -0.144 RESID 14 (A): CB 17.430 17.430 17.752 -0.322 RESID 14 (A): H 7.664 7.664 7.391 0.273 RESID 15 (E): N 119.239 119.239 119.725 -0.486 RESID 15 (E): C 179.326 179.326 178.788 0.538 RESID 15 (E): CA 58.639 58.639 58.777 -0.138 RESID 15 (E): CB 28.443 28.443 29.582 -1.139 RESID 15 (E): H 7.501 7.501 7.615 -0.114 RESID 16 (Y): N 117.053 117.053 118.781 -1.728 RESID 16 (Y): C 178.868 178.868 177.730 1.138 RESID 16 (Y): CA 60.037 60.037 60.766 -0.729 RESID 16 (Y): CB 37.352 37.352 38.102 -0.750 RESID 16 (Y): H 8.156 8.156 7.472 0.684 RESID 17 (Q): N 121.718 121.718 118.844 2.874 RESID 17 (Q): C 176.938 176.938 177.185 -0.247 RESID 17 (Q): CA 58.531 58.531 57.867 0.663 RESID 17 (Q): CB 28.512 28.512 28.589 -0.077 RESID 17 (Q): H 8.287 8.287 7.529 0.758 RESID 18 (D): N 117.636 117.636 120.722 -3.086 RESID 18 (D): C 177.336 177.336 177.365 -0.029 RESID 18 (D): CA 55.593 55.593 56.784 -1.191 RESID 18 (D): CB 40.563 40.563 40.999 -0.436 RESID 18 (D): H 7.448 7.448 7.518 -0.070 RESID 19 (L): N 117.782 117.782 119.526 -1.744 RESID 19 (L): C 176.938 176.938 176.537 0.401 RESID 19 (L): CA 55.538 55.538 54.780 0.758 RESID 19 (L): CB 42.930 42.930 41.826 1.104 RESID 19 (L): H 7.444 7.444 8.597 -1.153 RESID 20 (T): N 109.763 109.763 116.329 -6.566 RESID 20 (T): C 173.096 173.096 175.687 -2.591 RESID 20 (T): CA 60.145 60.145 63.594 -3.449 RESID 20 (T): CB 71.461 71.461 70.559 0.902 RESID 20 (T): H 7.348 7.348 8.042 -0.694 RESID 21 (F): N 117.490 117.490 121.297 -3.807 RESID 21 (F): C 175.465 175.465 175.466 -0.001 RESID 21 (F): CA 56.810 56.810 58.566 -1.756 RESID 21 (F): CB 37.305 37.305 39.132 -1.827 RESID 21 (F): H 7.686 7.686 8.100 -0.414 RESID 22 (L): N 120.260 120.260 120.678 -0.418 RESID 22 (L): C 177.017 177.017 176.905 0.112 RESID 22 (L): CA 54.012 54.012 53.934 0.078 RESID 22 (L): CB 43.157 43.157 40.889 2.268 RESID 22 (L): H 7.350 7.350 7.711 -0.361 RESID 23 (T): N 111.076 111.076 118.053 -6.977 RESID 23 (T): C 176.002 176.002 174.746 1.256 RESID 23 (T): CA 60.468 60.468 61.827 -1.359 RESID 23 (T): CB 71.212 71.212 70.046 1.166 RESID 23 (T): H 8.666 8.666 8.169 0.497 RESID 24 (K): N 120.260 120.260 118.659 1.601 RESID 24 (K): C 178.231 178.231 178.624 -0.393 RESID 24 (K): CA 60.549 60.549 57.407 3.142 RESID 24 (K): CB 31.418 31.418 33.562 -2.144 RESID 24 (K): H 8.598 8.598 8.327 0.271 RESID 25 (Q): N 116.324 116.324 121.421 -5.097 RESID 25 (Q): C 179.047 179.047 177.980 1.067 RESID 25 (Q): CA 58.961 58.961 59.275 -0.314 RESID 25 (Q): CB 27.273 27.273 28.673 -1.400 RESID 25 (Q): H 8.390 8.390 8.530 -0.140 RESID 26 (E): N 119.677 119.677 120.235 -0.558 RESID 26 (E): C 179.804 179.804 179.476 0.328 RESID 26 (E): CA 59.069 59.069 59.471 -0.402 RESID 26 (E): CB 30.325 30.325 29.591 0.734 RESID 26 (E): H 7.644 7.644 7.915 -0.271 RESID 27 (I): N 123.613 123.613 119.018 4.595 RESID 27 (I): C 177.634 177.634 178.070 -0.436 RESID 27 (I): CA 65.309 65.309 62.712 2.597 RESID 27 (I): CB 37.072 37.072 36.743 0.329 RESID 27 (I): H 8.344 8.344 7.569 0.775 RESID 28 (L): N 120.697 120.697 122.588 -1.891 RESID 28 (L): C 180.620 180.620 178.793 1.827 RESID 28 (L): CA 58.101 58.101 58.164 -0.063 RESID 28 (L): CB 40.746 40.746 41.668 -0.922 RESID 28 (L): H 8.046 8.046 8.029 0.017 RESID 29 (L): N 121.426 121.426 120.122 1.304 RESID 29 (L): C 178.968 178.968 178.465 0.503 RESID 29 (L): CA 57.670 57.670 57.596 0.074 RESID 29 (L): CB 40.573 40.573 41.316 -0.744 RESID 29 (L): H 7.998 7.998 8.255 -0.257 RESID 30 (A): N 122.447 122.447 121.310 1.137 RESID 30 (A): C 179.804 179.804 179.383 0.421 RESID 30 (A): CA 55.196 55.196 55.223 -0.027 RESID 30 (A): CB 18.104 18.104 18.062 0.042 RESID 30 (A): H 8.380 8.380 8.262 0.118 RESID 31 (H): N 118.656 118.656 119.374 -0.718 RESID 31 (H): C 177.475 177.475 177.464 0.011 RESID 31 (H): CA 61.759 61.759 59.425 2.334 RESID 31 (H): CB 30.619 30.619 30.044 0.575 RESID 31 (H): H 8.760 8.760 8.455 0.305 RESID 32 (R): N 121.135 121.135 118.761 2.374 RESID 32 (R): C 179.366 179.366 178.492 0.874 RESID 32 (R): CA 59.607 59.607 59.240 0.367 RESID 32 (R): CB 28.965 28.965 29.910 -0.945 RESID 32 (R): H 7.926 7.926 7.739 0.187 RESID 33 (R): N 118.219 118.219 118.397 -0.178 RESID 33 (R): C 178.669 178.669 178.994 -0.325 RESID 33 (R): CA 59.148 59.148 59.203 -0.055 RESID 33 (R): CB 29.158 29.158 29.902 -0.744 RESID 33 (R): H 8.302 8.302 7.492 0.810 RESID 34 (F): N 120.989 120.989 117.503 3.486 RESID 34 (F): C 177.435 177.435 177.529 -0.094 RESID 34 (F): CA 61.221 61.221 60.091 1.130 RESID 34 (F): CB 39.549 39.549 38.518 1.031 RESID 34 (F): H 8.675 8.675 7.950 0.725 RESID 35 (C): N 114.283 114.283 118.511 -4.228 RESID 35 (C): C 176.958 176.958 176.778 0.180 RESID 35 (C): CA 63.803 63.803 61.304 2.499 RESID 35 (C): CB 26.616 26.616 26.427 0.189 RESID 35 (C): H 8.147 8.147 7.805 0.342 RESID 36 (E): N 116.615 116.615 119.371 -2.756 RESID 36 (E): C 177.276 177.276 177.622 -0.346 RESID 36 (E): CA 57.886 57.886 58.722 -0.836 RESID 36 (E): CB 28.634 28.634 29.471 -0.838 RESID 36 (E): H 7.237 7.237 7.545 -0.308 RESID 37 (L): N 116.615 116.615 117.513 -0.898 RESID 37 (L): C 176.778 176.778 177.442 -0.664 RESID 37 (L): CA 54.120 54.120 56.179 -2.059 RESID 37 (L): CB 40.759 40.759 42.192 -1.433 RESID 37 (L): H 7.188 7.188 7.452 -0.264 RESID 38 (L): N 119.531 119.531 119.105 0.426 RESID 38 (L): C 174.848 174.848 174.672 0.176 RESID 38 (L): CA 51.753 51.753 51.744 0.009 RESID 38 (L): CB 40.718 40.718 42.564 -1.846 RESID 38 (L): H 7.060 7.060 7.282 -0.222 RESID 40 (Q): C 177.754 177.754 178.270 -0.516 RESID 40 (Q): CA 59.266 59.266 58.984 0.282 RESID 40 (Q): CB 27.840 27.840 28.285 -0.445 RESID 41 (E): N 117.053 117.053 117.795 -0.742 RESID 41 (E): C 177.276 177.276 177.810 -0.534 RESID 41 (E): CA 58.208 58.208 58.268 -0.060 RESID 41 (E): CB 27.906 27.906 29.290 -1.384 RESID 41 (E): H 9.287 9.287 8.556 0.731 RESID 42 (Q): N 119.094 119.094 117.637 1.457 RESID 42 (Q): C 174.171 174.171 176.067 -1.896 RESID 42 (Q): CA 54.765 54.765 55.009 -0.244 RESID 42 (Q): CB 29.269 29.269 28.424 0.845 RESID 42 (Q): H 8.006 8.006 7.637 0.369 RESID 43 (R): N 115.157 115.157 119.285 -4.128 RESID 43 (R): C 176.221 176.221 176.078 0.143 RESID 43 (R): CA 57.132 57.132 57.066 0.066 RESID 43 (R): CB 29.178 29.178 30.425 -1.247 RESID 43 (R): H 7.039 7.039 7.455 -0.416 RESID 44 (S): N 114.720 114.720 115.853 -1.133 RESID 44 (S): C 175.505 175.505 175.957 -0.452 RESID 44 (S): CA 57.532 57.532 58.775 -1.243 RESID 44 (S): CB 63.911 63.911 63.653 0.258 RESID 44 (S): H 7.641 7.641 7.939 -0.298 RESID 45 (V): C 178.271 178.271 177.594 0.677 RESID 45 (V): CA 67.336 67.336 65.443 1.893 RESID 45 (V): CB 30.411 30.411 31.974 -1.563 RESID 46 (E): N 118.365 118.365 118.675 -0.310 RESID 46 (E): C 179.187 179.187 177.881 1.306 RESID 46 (E): CA 59.715 59.715 59.107 0.608 RESID 46 (E): CB 28.212 28.212 29.150 -0.938 RESID 46 (E): H 8.862 8.862 8.767 0.095 RESID 47 (S): N 114.137 114.137 113.319 0.818 RESID 47 (S): C 178.251 178.251 175.822 2.429 RESID 47 (S): CA 61.113 61.113 60.732 0.381 RESID 47 (S): CB 62.543 62.543 63.939 -1.396 RESID 47 (S): H 7.588 7.588 7.614 -0.026 RESID 48 (S): N 121.280 121.280 119.175 2.105 RESID 48 (S): C 176.102 176.102 175.810 0.292 RESID 48 (S): CA 61.544 61.544 61.137 0.407 RESID 48 (S): CB 63.348 63.348 63.293 0.055 RESID 48 (S): H 8.785 8.785 7.846 0.939 RESID 49 (L): N 120.551 120.551 120.347 0.204 RESID 49 (L): C 177.555 177.555 178.822 -1.267 RESID 49 (L): CA 56.164 56.164 56.587 -0.423 RESID 49 (L): CB 40.180 40.180 42.302 -2.122 RESID 49 (L): H 7.216 7.216 8.134 -0.918 RESID 50 (R): N 116.469 116.469 118.088 -1.619 RESID 50 (R): C 175.942 175.942 175.902 0.040 RESID 50 (R): CA 54.765 54.765 56.338 -1.573 RESID 50 (R): CB 30.681 30.681 30.892 -0.211 RESID 50 (R): H 7.394 7.394 7.885 -0.491 RESID 51 (A): N 123.904 123.904 121.544 2.360 RESID 51 (A): C 176.778 176.778 175.902 0.876 RESID 51 (A): CA 52.291 52.291 51.131 1.160 RESID 51 (A): CB 21.048 21.048 20.997 0.051 RESID 51 (A): H 7.263 7.263 7.658 -0.395 RESID 52 (Q): N 118.073 118.073 119.328 -1.255 RESID 52 (Q): C 175.524 175.524 175.489 0.035 RESID 52 (Q): CA 53.797 53.797 55.109 -1.312 RESID 52 (Q): CB 30.216 30.216 30.262 -0.046 RESID 52 (Q): H 8.283 8.283 8.377 -0.094 RESID 53 (V): N 124.925 124.925 121.296 3.629 RESID 53 (V): C 173.753 173.753 173.957 -0.204 RESID 53 (V): CA 58.854 58.854 58.824 0.030 RESID 53 (V): CB 33.022 33.022 32.530 0.492 RESID 53 (V): H 9.093 9.093 8.172 0.921 RESID 54 (P): C 178.132 178.132 177.251 0.881 RESID 54 (P): CA 62.171 62.171 63.375 -1.204 RESID 54 (P): CB 32.256 32.256 32.294 -0.038 RESID 55 (F): N 120.406 120.406 122.748 -2.342 RESID 55 (F): C 177.236 177.236 177.018 0.218 RESID 55 (F): CA 57.886 57.886 62.494 -4.608 RESID 55 (F): CB 36.267 36.267 39.605 -3.338 RESID 55 (F): H 7.897 7.897 9.050 -1.153 RESID 56 (E): N 117.636 117.636 117.702 -0.066 RESID 56 (E): C 178.410 178.410 178.210 0.200 RESID 56 (E): CA 60.145 60.145 59.677 0.468 RESID 56 (E): CB 28.377 28.377 28.279 0.098 RESID 56 (E): H 9.202 9.202 8.664 0.538 RESID 57 (Q): N 114.429 114.429 117.643 -3.214 RESID 57 (Q): C 178.012 178.012 178.263 -0.251 RESID 57 (Q): CA 57.347 57.347 58.516 -1.169 RESID 57 (Q): CB 29.353 29.353 28.083 1.270 RESID 57 (Q): H 7.332 7.332 8.575 -1.243 RESID 58 (I): N 120.989 120.989 118.225 2.764 RESID 58 (I): C 177.236 177.236 178.520 -1.284 RESID 58 (I): CA 60.791 60.791 62.206 -1.415 RESID 58 (I): CB 35.292 35.292 36.301 -1.009 RESID 58 (I): H 7.375 7.375 7.505 -0.131 RESID 59 (L): N 116.469 116.469 117.207 -0.738 RESID 59 (L): C 176.360 176.360 176.564 -0.204 RESID 59 (L): CA 56.379 56.379 56.414 -0.035 RESID 59 (L): CB 40.675 40.675 41.586 -0.911 RESID 59 (L): H 8.144 8.144 7.227 0.917 RESID 60 (S): N 110.347 110.347 113.340 -2.993 RESID 60 (S): C 174.708 174.708 175.208 -0.500 RESID 60 (S): CA 58.316 58.316 59.126 -0.810 RESID 60 (S): CB 64.074 64.074 62.894 1.180 RESID 60 (S): H 7.038 7.038 7.342 -0.304 RESID 61 (L): N 124.633 124.633 122.850 1.783 RESID 61 (L): C 176.599 176.599 174.696 1.903 RESID 61 (L): CA 53.689 53.689 52.128 1.561 RESID 61 (L): CB 39.403 39.403 42.629 -3.225 RESID 61 (L): H 7.674 7.674 7.143 0.531 RESID 62 (P): C 178.457 178.457 178.715 -0.258 RESID 62 (P): CA 65.328 65.328 65.292 0.036 RESID 62 (P): CB 30.910 30.910 31.897 -0.987 RESID 63 (E): N 117.198 117.198 118.180 -0.982 RESID 63 (E): C 176.280 176.280 179.230 -2.950 RESID 63 (E): CA 59.694 59.694 59.332 0.362 RESID 63 (E): CB 27.724 27.724 29.186 -1.462 RESID 63 (E): H 10.005 10.005 8.804 1.201 RESID 64 (L): N 115.595 115.595 119.182 -3.587 RESID 64 (L): C 178.197 178.197 179.141 -0.944 RESID 64 (L): CA 54.261 54.261 56.349 -2.088 RESID 64 (L): CB 43.794 43.794 41.593 2.201 RESID 64 (L): H 7.347 7.347 8.004 -0.657 RESID 65 (K): N 119.677 119.677 121.363 -1.686 RESID 65 (K): C 176.891 176.891 177.874 -0.983 RESID 65 (K): CA 59.957 59.957 59.052 0.905 RESID 65 (K): CB 31.530 31.530 32.445 -0.915 RESID 65 (K): H 7.841 7.841 7.591 0.250 RESID 66 (A): C 176.503 176.503 177.383 -0.880 RESID 66 (A): CA 50.826 50.826 53.333 -2.506 RESID 66 (A): CB 18.095 18.095 18.733 -0.638 RESID 67 (N): N 123.467 123.467 117.907 5.560 RESID 67 (N): C 175.955 175.955 174.488 1.467 RESID 67 (N): CA 50.930 50.930 49.692 1.238 RESID 67 (N): CB 40.190 40.190 37.824 2.366 RESID 67 (N): H 7.847 7.847 7.439 0.408 RESID 68 (P): C 176.918 176.918 175.897 1.021 RESID 68 (P): CA 63.893 63.893 64.391 -0.499 RESID 68 (P): CB 31.352 31.352 31.512 -0.160 RESID 69 (F): N 116.178 116.178 113.102 3.076 RESID 69 (F): C 176.977 176.977 176.197 0.780 RESID 69 (F): CA 56.917 56.917 57.097 -0.180 RESID 69 (F): CB 38.077 38.077 37.920 0.157 RESID 69 (F): H 9.006 9.006 7.766 1.240 RESID 70 (K): N 119.385 119.385 121.292 -1.907 RESID 70 (K): C 175.982 175.982 177.950 -1.968 RESID 70 (K): CA 60.468 60.468 60.553 -0.085 RESID 70 (K): CB 31.026 31.026 31.863 -0.837 RESID 70 (K): H 7.693 7.693 8.387 -0.694 RESID 71 (E): N 120.406 120.406 119.738 0.668 RESID 71 (E): C 179.007 179.007 179.134 -0.127 RESID 71 (E): CA 60.576 60.576 59.443 1.133 RESID 71 (E): CB 28.082 28.082 29.259 -1.177 RESID 71 (E): H 8.549 8.549 8.612 -0.063 RESID 72 (R): N 119.677 119.677 119.445 0.232 RESID 72 (R): C 178.112 178.112 178.952 -0.840 RESID 72 (R): CA 56.487 56.487 59.146 -2.659 RESID 72 (R): CB 28.707 28.707 30.315 -1.608 RESID 72 (R): H 7.495 7.495 7.751 -0.256 RESID 73 (I): N 119.094 119.094 121.397 -2.303 RESID 73 (I): C 177.276 177.276 177.678 -0.402 RESID 73 (I): CA 66.063 66.063 65.755 0.308 RESID 73 (I): CB 37.229 37.229 37.911 -0.682 RESID 73 (I): H 8.535 8.535 9.036 -0.501 RESID 74 (C): N 115.157 115.157 117.243 -2.086 RESID 74 (C): C 174.848 174.848 176.887 -2.039 RESID 74 (C): CA 65.094 65.094 62.248 2.846 RESID 74 (C): CB 24.567 24.567 26.628 -2.062 RESID 74 (C): H 7.235 7.235 7.856 -0.621 RESID 75 (R): N 115.886 115.886 121.450 -5.564 RESID 75 (R): C 178.470 178.470 177.888 0.582 RESID 75 (R): CA 59.499 59.499 59.542 -0.043 RESID 75 (R): CB 29.299 29.299 29.984 -0.685 RESID 75 (R): H 7.136 7.136 7.617 -0.481 RESID 76 (V): N 117.198 117.198 117.536 -0.338 RESID 76 (V): C 177.236 177.236 177.534 -0.298 RESID 76 (V): CA 64.987 64.987 65.632 -0.645 RESID 76 (V): CB 30.847 30.847 31.770 -0.923 RESID 76 (V): H 8.043 8.043 8.121 -0.078 RESID 77 (F): N 115.595 115.595 118.455 -2.860 RESID 77 (F): C 175.007 175.007 175.685 -0.678 RESID 77 (F): CA 60.468 60.468 59.109 1.359 RESID 77 (F): CB 38.786 38.786 40.425 -1.639 RESID 77 (F): H 7.436 7.436 7.705 -0.269 RESID 78 (S): N 112.533 112.533 113.674 -1.141 RESID 78 (S): C 177.156 177.156 174.722 2.434 RESID 78 (S): CA 58.639 58.639 58.517 0.122 RESID 78 (S): CB 64.208 64.208 64.528 -0.321 RESID 78 (S): H 7.156 7.156 8.022 -0.866 RESID 79 (T): N 120.551 120.551 118.697 1.854 RESID 79 (T): C 175.763 175.763 173.731 2.032 RESID 79 (T): CA 61.328 61.328 60.778 0.550 RESID 79 (T): CB 68.647 68.647 68.637 0.010 RESID 79 (T): H 9.267 9.267 8.624 0.643 RESID 80 (S): N 121.280 121.280 120.069 1.211 RESID 80 (S): C 175.743 175.743 173.216 2.527 RESID 80 (S): CA 56.164 56.164 55.714 0.450 RESID 80 (S): CB 63.221 63.221 64.263 -1.042 RESID 80 (S): H 8.120 8.120 8.056 0.064 RESID 81 (P): C 177.654 177.654 176.395 1.259 RESID 81 (P): CA 65.399 65.399 64.313 1.086 RESID 81 (P): CB 31.382 31.382 31.942 -0.560 RESID 82 (A): N 117.927 117.927 119.826 -1.899 RESID 82 (A): C 177.077 177.077 176.502 0.575 RESID 82 (A): CA 51.430 51.430 51.309 0.121 RESID 82 (A): CB 18.023 18.023 19.588 -1.565 RESID 82 (A): H 7.961 7.961 8.094 -0.133 RESID 83 (K): N 115.449 115.449 114.675 0.774 RESID 83 (K): C 175.206 175.206 175.100 0.106 RESID 83 (K): CA 55.841 55.841 56.811 -0.970 RESID 83 (K): CB 29.460 29.460 30.780 -1.321 RESID 83 (K): H 7.984 7.984 8.022 -0.038 RESID 84 (D): N 112.242 112.242 114.558 -2.316 RESID 84 (D): C 175.823 175.823 175.870 -0.047 RESID 84 (D): CA 52.291 52.291 54.230 -1.939 RESID 84 (D): CB 40.596 40.596 40.995 -0.399 RESID 84 (D): H 7.670 7.670 8.158 -0.488 RESID 85 (S): N 113.554 113.554 113.381 0.173 RESID 85 (S): C 172.897 172.897 172.961 -0.064 RESID 85 (S): CA 57.132 57.132 57.323 -0.191 RESID 85 (S): CB 65.347 65.347 66.065 -0.718 RESID 85 (S): H 7.271 7.271 7.438 -0.167 RESID 86 (L): N 121.426 121.426 121.243 0.183 RESID 86 (L): C 176.400 176.400 176.065 0.335 RESID 86 (L): CA 54.550 54.550 54.306 0.244 RESID 86 (L): CB 44.020 44.020 46.083 -2.063 RESID 86 (L): H 9.179 9.179 8.058 1.121 RESID 87 (S): N 117.927 117.927 117.422 0.505 RESID 87 (S): C 174.808 174.808 175.572 -0.764 RESID 87 (S): CA 56.056 56.056 56.394 -0.338 RESID 87 (S): CB 65.644 65.644 64.539 1.105 RESID 87 (S): H 8.305 8.305 8.713 -0.408 RESID 88 (F): N 122.592 122.592 124.445 -1.853 RESID 88 (F): C 176.798 176.798 176.799 -0.001 RESID 88 (F): CA 60.468 60.468 58.973 1.495 RESID 88 (F): CB 37.160 37.160 38.045 -0.885 RESID 88 (F): H 9.850 9.850 8.932 0.918 RESID 89 (E): N 117.782 117.782 120.739 -2.957 RESID 89 (E): C 178.490 178.490 178.383 0.107 RESID 89 (E): CA 60.145 60.145 59.469 0.676 RESID 89 (E): CB 28.048 28.048 28.648 -0.600 RESID 89 (E): H 8.233 8.233 6.901 1.332 RESID 90 (D): N 121.572 121.572 119.688 1.884 RESID 90 (D): C 177.714 177.714 178.736 -1.022 RESID 90 (D): CA 57.025 57.025 57.335 -0.310 RESID 90 (D): CB 41.699 41.699 40.497 1.202 RESID 90 (D): H 7.691 7.691 8.134 -0.443 RESID 91 (F): N 121.135 121.135 120.522 0.613 RESID 91 (F): C 176.460 176.460 177.289 -0.829 RESID 91 (F): CA 60.037 60.037 61.329 -1.292 RESID 91 (F): CB 39.201 39.201 39.262 -0.061 RESID 91 (F): H 8.214 8.214 7.829 0.385 RESID 92 (L): N 118.365 118.365 120.001 -1.636 RESID 92 (L): C 179.187 179.187 178.291 0.896 RESID 92 (L): CA 57.132 57.132 57.938 -0.806 RESID 92 (L): CB 40.276 40.276 41.642 -1.367 RESID 92 (L): H 8.189 8.189 8.056 0.133 RESID 93 (D): N 120.843 120.843 120.083 0.760 RESID 93 (D): C 177.336 177.336 178.813 -1.477 RESID 93 (D): CA 57.240 57.240 57.794 -0.554 RESID 93 (D): CB 39.864 39.864 40.619 -0.755 RESID 93 (D): H 7.640 7.640 8.105 -0.465 RESID 94 (L): N 122.447 122.447 121.150 1.297 RESID 94 (L): C 177.853 177.853 177.934 -0.081 RESID 94 (L): CA 57.563 57.563 57.715 -0.152 RESID 94 (L): CB 40.670 40.670 41.121 -0.452 RESID 94 (L): H 7.480 7.480 7.505 -0.025 RESID 95 (L): N 116.907 116.907 119.528 -2.621 RESID 95 (L): C 180.923 180.923 178.814 2.109 RESID 95 (L): CA 57.240 57.240 57.837 -0.597 RESID 95 (L): CB 40.328 40.328 41.286 -0.958 RESID 95 (L): H 7.892 7.892 7.457 0.435 RESID 96 (S): N 116.032 116.032 114.431 1.601 RESID 96 (S): C 176.343 176.343 177.017 -0.674 RESID 96 (S): H 8.410 8.410 7.753 0.657 RESID 97 (V): N 119.385 119.385 121.692 -2.307 RESID 97 (V): C 176.280 176.280 177.573 -1.293 RESID 97 (V): CA 65.026 65.026 66.483 -1.457 RESID 97 (V): CB 30.051 30.051 31.798 -1.747 RESID 97 (V): H 7.255 7.255 8.115 -0.860 RESID 98 (F): N 116.761 116.761 116.112 0.649 RESID 98 (F): C 176.206 176.206 175.933 0.273 RESID 98 (F): CA 60.197 60.197 58.804 1.393 RESID 98 (F): CB 38.894 38.894 39.128 -0.234 RESID 98 (F): H 7.151 7.151 8.233 -1.082 RESID 99 (S): N 115.449 115.449 114.906 0.543 RESID 99 (S): C 177.006 177.006 175.194 1.812 RESID 99 (S): CA 58.486 58.486 60.388 -1.902 RESID 99 (S): CB 63.834 63.834 64.242 -0.408 RESID 99 (S): H 7.270 7.270 7.530 -0.260 RESID 100 (D): C 177.042 177.042 177.403 -0.361 RESID 100 (D): CA 56.179 56.179 55.184 0.995 RESID 100 (D): CB 40.236 40.236 42.679 -2.443 RESID 101 (T): N 111.076 111.076 116.499 -5.423 RESID 101 (T): C 174.909 174.909 175.061 -0.152 RESID 101 (T): CA 62.052 62.052 64.536 -2.484 RESID 101 (T): CB 68.486 68.486 68.985 -0.499 RESID 101 (T): H 8.147 8.147 7.797 0.350 RESID 102 (A): N 124.196 124.196 124.911 -0.715 RESID 102 (A): C 176.760 176.760 176.772 -0.012 RESID 102 (A): CA 51.503 51.503 51.940 -0.437 RESID 102 (A): CB 18.292 18.292 17.821 0.471 RESID 102 (A): H 6.801 6.801 7.403 -0.602 RESID 103 (T): N 111.513 111.513 116.910 -5.397 RESID 103 (T): C 173.925 173.925 174.334 -0.409 RESID 103 (T): CA 59.311 59.311 59.323 -0.012 RESID 103 (T): CB 67.581 67.581 68.771 -1.190 RESID 103 (T): H 6.254 6.254 7.637 -1.383 RESID 104 (P): C 178.402 178.402 178.518 -0.116 RESID 104 (P): CA 65.134 65.134 66.359 -1.224 RESID 104 (P): CB 30.549 30.549 31.630 -1.081 RESID 105 (D): N 116.469 116.469 115.995 0.474 RESID 105 (D): C 178.059 178.059 178.471 -0.412 RESID 105 (D): CA 56.868 56.868 57.096 -0.228 RESID 105 (D): CB 39.346 39.346 40.285 -0.939 RESID 105 (D): H 8.341 8.341 8.618 -0.277 RESID 106 (I): N 122.738 122.738 119.208 3.530 RESID 106 (I): C 178.111 178.111 178.212 -0.101 RESID 106 (I): CA 63.250 63.250 61.785 1.465 RESID 106 (I): CB 36.749 36.749 36.489 0.260 RESID 106 (I): H 7.443 7.443 7.514 -0.071 RESID 107 (K): N 119.677 119.677 121.417 -1.740 RESID 107 (K): C 178.667 178.667 179.102 -0.435 RESID 107 (K): CA 60.053 60.053 60.438 -0.385 RESID 107 (K): CB 33.061 33.061 32.501 0.560 RESID 107 (K): H 7.599 7.599 8.736 -1.137 RESID 108 (S): N 113.117 113.117 115.435 -2.318 RESID 108 (S): C 175.513 175.513 176.724 -1.211 RESID 108 (S): CA 61.857 61.857 61.719 0.138 RESID 108 (S): CB 63.068 63.068 62.351 0.717 RESID 108 (S): H 8.470 8.470 7.971 0.499 RESID 109 (H): N 123.175 123.175 123.726 -0.551 RESID 109 (H): C 178.143 178.143 177.645 0.498 RESID 109 (H): CA 59.272 59.272 60.486 -1.214 RESID 109 (H): CB 29.880 29.880 30.079 -0.200 RESID 109 (H): H 7.991 7.991 7.768 0.223 RESID 110 (Y): N 115.595 115.595 117.909 -2.314 RESID 110 (Y): C 177.946 177.946 177.536 0.410 RESID 110 (Y): CA 63.475 63.475 61.097 2.378 RESID 110 (Y): CB 37.757 37.757 37.872 -0.115 RESID 110 (Y): H 8.060 8.060 8.343 -0.283 RESID 111 (A): N 122.009 122.009 121.901 0.108 RESID 111 (A): C 175.937 175.937 178.611 -2.674 RESID 111 (A): CA 55.194 55.194 54.614 0.580 RESID 111 (A): CB 17.798 17.798 17.587 0.211 RESID 111 (A): H 8.293 8.293 7.788 0.505 RESID 112 (F): N 116.615 116.615 119.622 -3.007 RESID 112 (F): C 175.710 175.710 177.084 -1.374 RESID 112 (F): CA 61.706 61.706 60.412 1.294 RESID 112 (F): CB 38.140 38.140 38.404 -0.265 RESID 112 (F): H 7.589 7.589 7.716 -0.127 RESID 113 (R): N 113.262 113.262 119.114 -5.852 RESID 113 (R): C 179.471 179.471 178.683 0.788 RESID 113 (R): CA 58.196 58.196 58.963 -0.767 RESID 113 (R): CB 28.974 28.974 30.108 -1.134 RESID 113 (R): H 7.090 7.090 7.415 -0.325 RESID 114 (I): N 120.843 120.843 119.680 1.163 RESID 114 (I): C 176.198 176.198 177.715 -1.517 RESID 114 (I): CA 64.422 64.422 64.725 -0.303 RESID 114 (I): CB 35.688 35.688 37.693 -2.005 RESID 114 (I): H 7.703 7.703 7.778 -0.075 RESID 115 (F): N 117.636 117.636 117.369 0.267 RESID 115 (F): C 173.157 173.157 176.202 -3.045 RESID 115 (F): CA 54.471 54.471 58.542 -4.071 RESID 115 (F): CB 35.927 35.927 38.650 -2.723 RESID 115 (F): H 7.185 7.185 8.353 -1.168 RESID 116 (D): N 118.365 118.365 119.124 -0.759 RESID 116 (D): C 176.437 176.437 177.961 -1.524 RESID 116 (D): CA 50.861 50.861 53.709 -2.848 RESID 116 (D): CB 37.014 37.014 40.001 -2.987 RESID 116 (D): H 6.856 6.856 7.466 -0.610 RESID 117 (F): N 121.864 121.864 128.202 -6.338 RESID 117 (F): C 176.620 176.620 175.530 1.090 RESID 117 (F): CA 62.410 62.410 61.419 0.991 RESID 117 (F): CB 39.254 39.254 39.596 -0.342 RESID 117 (F): H 7.462 7.462 8.277 -0.815 RESID 118 (D): N 114.866 114.866 115.476 -0.610 RESID 118 (D): C 176.206 176.206 176.009 0.197 RESID 118 (D): CA 52.534 52.534 55.410 -2.876 RESID 118 (D): CB 39.212 39.212 40.483 -1.271 RESID 118 (D): H 8.048 8.048 8.111 -0.063 RESID 119 (D): N 116.761 116.761 116.402 0.359 RESID 119 (D): C 175.386 175.386 175.941 -0.555 RESID 119 (D): CA 56.364 56.364 55.607 0.757 RESID 119 (D): CB 40.075 40.075 39.474 0.601 RESID 119 (D): H 8.144 8.144 7.840 0.304 RESID 120 (D): N 119.094 119.094 117.419 1.675 RESID 120 (D): C 178.404 178.404 177.356 1.048 RESID 120 (D): CA 53.933 53.933 54.919 -0.986 RESID 120 (D): CB 40.928 40.928 41.839 -0.911 RESID 120 (D): H 8.124 8.124 8.465 -0.341 RESID 121 (G): N 115.303 115.303 108.250 7.053 RESID 121 (G): C 173.571 173.571 174.264 -0.693 RESID 121 (G): CA 45.172 45.172 45.144 0.028 RESID 121 (G): H 10.971 10.971 8.890 2.081 RESID 122 (T): N 110.930 110.930 118.669 -7.739 RESID 122 (T): C 173.029 173.029 174.214 -1.185 RESID 122 (T): CA 59.944 59.944 63.050 -3.106 RESID 122 (T): CB 72.345 72.345 70.233 2.112 RESID 122 (T): H 7.728 7.728 8.179 -0.451 RESID 123 (L): N 125.508 125.508 123.068 2.440 RESID 123 (L): C 175.815 175.815 175.364 0.451 RESID 123 (L): CA 53.373 53.373 53.453 -0.080 RESID 123 (L): CB 39.905 39.905 45.587 -5.682 RESID 123 (L): H 9.627 9.627 8.212 1.415 RESID 124 (N): N 123.904 123.904 119.192 4.712 RESID 124 (N): CA 49.532 49.532 51.316 -1.784 RESID 124 (N): CB 39.315 39.315 40.484 -1.169 RESID 124 (N): H 8.700 8.700 8.410 0.290 RESID 125 (R): C 178.331 178.331 178.242 0.089 RESID 125 (R): CA 60.901 60.901 60.490 0.411 RESID 125 (R): CB 29.268 29.268 29.966 -0.698 RESID 126 (E): N 120.114 120.114 119.164 0.950 RESID 126 (E): C 179.537 179.537 178.838 0.699 RESID 126 (E): CA 59.291 59.291 59.471 -0.180 RESID 126 (E): CB 27.994 27.994 29.520 -1.526 RESID 126 (E): H 7.679 7.679 8.531 -0.852 RESID 127 (D): N 122.009 122.009 120.791 1.218 RESID 127 (D): C 180.544 180.544 178.805 1.739 RESID 127 (D): CA 58.102 58.102 57.227 0.875 RESID 127 (D): CB 40.578 40.578 40.423 0.155 RESID 127 (D): H 8.242 8.242 7.984 0.258 RESID 128 (L): C 178.251 178.251 178.936 -0.685 RESID 128 (L): CA 57.114 57.114 57.967 -0.853 RESID 128 (L): CB 41.148 41.148 41.620 -0.472 RESID 129 (S): N 116.324 116.324 113.698 2.626 RESID 129 (S): C 176.599 176.599 176.557 0.042 RESID 129 (S): CA 61.113 61.113 61.075 0.038 RESID 129 (S): CB 62.531 62.531 62.390 0.141 RESID 129 (S): H 8.293 8.293 8.241 0.052 RESID 130 (R): N 122.155 122.155 121.555 0.600 RESID 130 (R): C 179.087 179.087 178.325 0.762 RESID 130 (R): CA 58.961 58.961 58.614 0.347 RESID 130 (R): CB 27.751 27.751 30.350 -2.599 RESID 130 (R): H 7.590 7.590 7.280 0.310 RESID 131 (L): N 122.447 122.447 121.802 0.645 RESID 131 (L): C 178.570 178.570 178.537 0.033 RESID 131 (L): CA 58.854 58.854 58.249 0.605 RESID 131 (L): CB 41.661 41.661 42.181 -0.520 RESID 131 (L): H 8.307 8.307 7.701 0.606 RESID 132 (V): N 118.802 118.802 114.932 3.870 RESID 132 (V): C 178.948 178.948 177.074 1.874 RESID 132 (V): CA 66.493 66.493 66.366 0.127 RESID 132 (V): CB 30.693 30.693 31.701 -1.008 RESID 132 (V): H 8.438 8.438 8.608 -0.170 RESID 133 (N): N 119.677 119.677 119.595 0.082 RESID 133 (N): C 177.953 177.953 177.628 0.325 RESID 133 (N): CA 55.949 55.949 55.697 0.252 RESID 133 (N): CB 37.883 37.883 37.822 0.062 RESID 133 (N): H 8.057 8.057 7.689 0.367 RESID 134 (C): N 118.219 118.219 119.130 -0.911 RESID 134 (C): C 176.122 176.122 177.492 -1.370 RESID 134 (C): CA 62.189 62.189 63.685 -1.496 RESID 134 (C): CB 26.929 26.929 27.503 -0.574 RESID 134 (C): H 7.851 7.851 7.963 -0.112 RESID 135 (L): N 117.782 117.782 118.754 -0.972 RESID 135 (L): C 178.231 178.231 179.123 -0.892 RESID 135 (L): CA 56.164 56.164 57.398 -1.234 RESID 135 (L): CB 41.312 41.312 41.623 -0.311 RESID 135 (L): H 7.691 7.691 7.816 -0.125 RESID 136 (T): N 109.763 109.763 113.445 -3.682 RESID 136 (T): C 175.724 175.724 175.260 0.464 RESID 136 (T): CA 62.297 62.297 65.398 -3.101 RESID 136 (T): CB 69.800 69.800 69.267 0.533 RESID 136 (T): H 7.785 7.785 7.897 -0.112 RESID 137 (G): N 110.638 110.638 108.392 2.246 RESID 137 (G): C 174.231 174.231 172.412 1.819 RESID 137 (G): CA 45.190 45.190 44.706 0.484 RESID 137 (G): H 7.797 7.797 7.904 -0.107 RESID 138 (E): N 120.260 120.260 124.048 -3.788 RESID 138 (E): C 177.043 177.043 177.983 -0.940 RESID 138 (E): CA 56.487 56.487 57.708 -1.221 RESID 138 (E): CB 29.716 29.716 30.112 -0.396 RESID 138 (E): H 8.239 8.239 7.735 0.504 RESID 139 (G): N 109.909 109.909 112.390 -2.481 RESID 139 (G): C 174.400 174.400 173.301 1.099 RESID 139 (G): CA 45.005 45.005 44.917 0.088 RESID 139 (G): H 8.221 8.221 8.894 -0.673 RESID 141 (D): C 176.480 176.480 176.613 -0.133 RESID 141 (D): CA 54.640 54.640 54.890 -0.250 RESID 141 (D): CB 40.384 40.384 41.185 -0.801 RESID 142 (T): N 112.242 112.242 113.295 -1.053 RESID 142 (T): C 174.251 174.251 174.851 -0.600 RESID 142 (T): CA 61.436 61.436 62.305 -0.869 RESID 142 (T): CB 69.364 69.364 69.376 -0.012 RESID 142 (T): H 7.585 7.585 7.747 -0.162 RESID 143 (R): N 123.467 123.467 119.944 3.523 RESID 143 (R): C 176.360 176.360 175.385 0.975 RESID 143 (R): CA 55.734 55.734 57.109 -1.375 RESID 143 (R): CB 29.933 29.933 28.750 1.183 RESID 143 (R): H 7.833 7.833 8.446 -0.613 RESID 144 (L): N 124.342 124.342 122.928 1.414 RESID 144 (L): C 177.614 177.614 175.539 2.075 RESID 144 (L): CA 54.335 54.335 53.160 1.175 RESID 144 (L): CB 42.518 42.518 45.714 -3.196 RESID 144 (L): H 8.377 8.377 8.158 0.219 RESID 145 (S): N 119.385 119.385 117.382 2.003 RESID 145 (S): C 174.748 174.748 173.487 1.261 RESID 145 (S): CA 57.132 57.132 59.572 -2.440 RESID 145 (S): CB 64.882 64.882 63.650 1.232 RESID 145 (S): H 8.935 8.935 8.539 0.396 RESID 147 (S): C 177.296 177.296 176.183 1.113 RESID 147 (S): CA 60.665 60.665 61.105 -0.440 RESID 147 (S): CB 62.108 62.108 62.454 -0.346 RESID 148 (E): N 124.488 124.488 121.151 3.337 RESID 148 (E): C 179.525 179.525 178.721 0.804 RESID 148 (E): CA 58.639 58.639 58.888 -0.249 RESID 148 (E): CB 29.607 29.607 28.939 0.668 RESID 148 (E): H 7.645 7.645 8.454 -0.809 RESID 149 (M): N 120.260 120.260 119.681 0.579 RESID 149 (M): C 177.117 177.117 177.826 -0.709 RESID 149 (M): CA 58.501 58.501 56.889 1.612 RESID 149 (M): CB 31.418 31.418 32.239 -0.821 RESID 149 (M): H 8.630 8.630 8.008 0.622 RESID 150 (K): N 119.239 119.239 120.124 -0.885 RESID 150 (K): C 178.012 178.012 178.848 -0.836 RESID 150 (K): CA 59.607 59.607 59.729 -0.122 RESID 150 (K): CB 31.378 31.378 32.321 -0.943 RESID 150 (K): H 7.733 7.733 7.912 -0.179 RESID 151 (Q): N 116.907 116.907 117.187 -0.280 RESID 151 (Q): C 178.172 178.172 178.622 -0.450 RESID 151 (Q): CA 58.316 58.316 57.560 0.756 RESID 151 (Q): CB 28.107 28.107 28.330 -0.223 RESID 151 (Q): H 7.513 7.513 7.748 -0.235 RESID 152 (L): N 120.989 120.989 122.677 -1.688 RESID 152 (L): C 179.226 179.226 178.627 0.599 RESID 152 (L): CA 58.150 58.150 58.172 -0.022 RESID 152 (L): CB 40.993 40.993 41.663 -0.670 RESID 152 (L): H 7.819 7.819 7.631 0.188 RESID 153 (I): N 119.823 119.823 118.527 1.296 RESID 153 (I): C 177.893 177.893 178.405 -0.512 RESID 153 (I): CA 65.309 65.309 63.736 1.573 RESID 153 (I): CB 36.866 36.866 36.222 0.644 RESID 153 (I): H 8.210 8.210 7.644 0.566 RESID 154 (D): N 120.114 120.114 121.075 -0.961 RESID 154 (D): C 179.605 179.605 178.970 0.635 RESID 154 (D): CA 57.453 57.453 57.571 -0.118 RESID 154 (D): CB 38.949 38.949 39.945 -0.996 RESID 154 (D): H 8.581 8.581 8.003 0.578 RESID 155 (N): N 120.114 120.114 118.440 1.674 RESID 155 (N): C 177.813 177.813 177.972 -0.159 RESID 155 (N): CA 56.164 56.164 55.876 0.288 RESID 155 (N): CB 38.068 38.068 38.338 -0.270 RESID 155 (N): H 8.150 8.150 8.213 -0.063 RESID 156 (I): N 122.301 122.301 121.397 0.904 RESID 156 (I): C 180.182 180.182 178.042 2.140 RESID 156 (I): CA 65.202 65.202 65.738 -0.536 RESID 156 (I): CB 37.516 37.516 38.018 -0.502 RESID 156 (I): H 8.360 8.360 7.770 0.590 RESID 157 (L): N 121.864 121.864 120.410 1.454 RESID 157 (L): C 178.859 178.859 179.299 -0.440 RESID 157 (L): CA 58.101 58.101 58.252 -0.151 RESID 157 (L): CB 40.133 40.133 41.583 -1.450 RESID 157 (L): H 8.283 8.283 8.422 -0.139 RESID 158 (E): N 120.843 120.843 119.100 1.743 RESID 158 (E): C 179.062 179.062 179.340 -0.278 RESID 158 (E): CA 59.184 59.184 59.320 -0.136 RESID 158 (E): CB 28.687 28.687 29.628 -0.941 RESID 158 (E): H 8.465 8.465 8.204 0.261 RESID 159 (E): N 114.574 114.574 117.957 -3.383 RESID 159 (E): C 178.090 178.090 177.989 0.101 RESID 159 (E): CA 57.544 57.544 58.536 -0.992 RESID 159 (E): CB 30.115 30.115 29.725 0.390 RESID 159 (E): H 7.651 7.651 8.155 -0.504 RESID 160 (S): N 110.492 110.492 113.279 -2.787 RESID 160 (S): C 174.309 174.309 174.400 -0.091 RESID 160 (S): CA 59.252 59.252 60.161 -0.909 RESID 160 (S): CB 65.311 65.311 64.152 1.159 RESID 160 (S): H 7.670 7.670 8.103 -0.433 RESID 161 (D): N 120.551 120.551 120.019 0.532 RESID 161 (D): C 177.190 177.190 176.083 1.107 RESID 161 (D): CA 52.417 52.417 54.312 -1.895 RESID 161 (D): CB 38.955 38.955 41.731 -2.776 RESID 161 (D): H 8.437 8.437 7.978 0.459 RESID 162 (I): N 126.820 126.820 122.026 4.794 RESID 162 (I): C 177.878 177.878 175.597 2.281 RESID 162 (I): CA 63.556 63.556 63.054 0.502 RESID 162 (I): CB 37.099 37.099 38.919 -1.820 RESID 162 (I): H 7.588 7.588 8.241 -0.653 RESID 163 (D): N 116.615 116.615 118.281 -1.666 RESID 163 (D): C 176.171 176.171 176.515 -0.344 RESID 163 (D): CA 53.253 53.253 55.033 -1.780 RESID 163 (D): CB 38.780 38.780 39.806 -1.026 RESID 163 (D): H 8.247 8.247 8.208 0.039 RESID 164 (R): N 115.303 115.303 115.135 0.168 RESID 164 (R): C 176.086 176.086 175.843 0.243 RESID 164 (R): CA 56.538 56.538 56.961 -0.423 RESID 164 (R): CB 25.527 25.527 28.494 -2.967 RESID 164 (R): H 7.597 7.597 8.207 -0.610 RESID 165 (D): N 120.551 120.551 118.133 2.418 RESID 165 (D): C 177.731 177.731 177.734 -0.003 RESID 165 (D): CA 53.636 53.636 55.297 -1.661 RESID 165 (D): CB 40.311 40.311 40.602 -0.291 RESID 165 (D): H 8.603 8.603 8.289 0.314 RESID 166 (G): N 114.283 114.283 107.092 7.191 RESID 166 (G): C 173.220 173.220 173.621 -0.401 RESID 166 (G): CA 44.931 44.931 45.234 -0.303 RESID 166 (G): H 10.434 10.434 8.767 1.667 RESID 167 (T): N 110.201 110.201 110.885 -0.684 RESID 167 (T): C 173.793 173.793 173.030 0.763 RESID 167 (T): CA 59.054 59.054 60.257 -1.203 RESID 167 (T): CB 72.483 72.483 72.381 0.102 RESID 167 (T): H 8.087 8.087 8.475 -0.388 RESID 168 (I): N 124.779 124.779 122.581 2.198 RESID 168 (I): C 175.685 175.685 174.960 0.725 RESID 168 (I): CA 59.077 59.077 60.206 -1.129 RESID 168 (I): CB 38.406 38.406 41.128 -2.722 RESID 168 (I): H 9.275 9.275 8.145 1.130 RESID 169 (N): N 109.180 109.180 124.418 -15.238 RESID 169 (N): C 175.095 175.095 176.191 -1.096 RESID 169 (N): CA 50.952 50.952 51.719 -0.767 RESID 169 (N): CB 38.206 38.206 39.543 -1.337 RESID 169 (N): H 9.154 9.154 8.172 0.982 RESID 170 (L): N 120.697 120.697 119.816 0.881 RESID 170 (L): C 178.160 178.160 177.937 0.223 RESID 170 (L): CA 58.382 58.382 58.283 0.099 RESID 170 (L): CB 40.478 40.478 41.704 -1.226 RESID 170 (L): H 8.162 8.162 8.433 -0.271 RESID 171 (S): N 114.283 114.283 114.387 -0.104 RESID 171 (S): C 178.124 178.124 177.004 1.120 RESID 171 (S): CA 60.901 60.901 61.428 -0.527 RESID 171 (S): CB 62.358 62.358 62.587 -0.229 RESID 171 (S): H 7.812 7.812 7.970 -0.158 RESID 172 (E): N 124.050 124.050 121.470 2.580 RESID 172 (E): C 179.334 179.334 178.819 0.515 RESID 172 (E): CA 58.842 58.842 59.052 -0.210 RESID 172 (E): CB 28.784 28.784 29.561 -0.777 RESID 172 (E): H 8.540 8.540 9.123 -0.583 RESID 173 (F): N 121.864 121.864 121.020 0.844 RESID 173 (F): C 176.340 176.340 177.066 -0.726 RESID 173 (F): CA 61.172 61.172 61.442 -0.270 RESID 173 (F): CB 39.661 39.661 39.190 0.471 RESID 173 (F): H 8.738 8.738 8.237 0.501 RESID 174 (Q): N 117.198 117.198 118.803 -1.605 RESID 174 (Q): C 178.868 178.868 177.721 1.147 RESID 174 (Q): CA 59.069 59.069 59.176 -0.107 RESID 174 (Q): CB 27.520 27.520 28.440 -0.920 RESID 174 (Q): H 8.912 8.912 7.942 0.970 RESID 175 (H): N 120.697 120.697 118.362 2.335 RESID 175 (H): C 177.236 177.236 178.338 -1.102 RESID 175 (H): CA 59.715 59.715 58.921 0.794 RESID 175 (H): CB 29.579 29.579 29.840 -0.261 RESID 175 (H): H 8.165 8.165 7.375 0.790 RESID 176 (V): N 117.927 117.927 119.925 -1.998 RESID 176 (V): C 178.749 178.749 178.804 -0.055 RESID 176 (V): CA 65.632 65.632 66.233 -0.601 RESID 176 (V): CB 30.616 30.616 31.456 -0.840 RESID 176 (V): H 7.654 7.654 8.205 -0.551 RESID 177 (I): N 117.636 117.636 117.882 -0.246 RESID 177 (I): C 178.331 178.331 176.516 1.815 RESID 177 (I): CA 62.512 62.512 63.975 -1.464 RESID 177 (I): CB 35.259 35.259 36.953 -1.694 RESID 177 (I): H 7.540 7.540 7.790 -0.250 RESID 178 (S): C 174.450 174.450 174.420 0.030 RESID 178 (S): CA 60.450 60.450 57.923 2.527 RESID 178 (S): CB 62.849 62.849 62.981 -0.132 RESID 179 (R): N 118.073 118.073 121.983 -3.910 RESID 179 (R): C 176.778 176.778 175.739 1.039 RESID 179 (R): CA 55.196 55.196 57.087 -1.891 RESID 179 (R): CB 29.291 29.291 31.970 -2.679 RESID 179 (R): H 6.975 6.975 7.285 -0.310 RESID 180 (S): N 117.927 117.927 113.740 4.187 RESID 180 (S): CA 55.949 55.949 56.096 -0.147 RESID 180 (S): CB 63.786 63.786 65.175 -1.389 RESID 180 (S): H 7.391 7.391 7.644 -0.253 RESID 183 (F): C 176.466 176.466 178.002 -1.536 RESID 183 (F): CA 57.576 57.576 61.666 -4.090 RESID 183 (F): CB 39.466 39.466 38.408 1.058 RESID 184 (A): N 123.904 123.904 121.883 2.021 RESID 184 (A): CA 55.030 55.030 55.109 -0.079 RESID 184 (A): CB 18.190 18.190 18.363 -0.173 RESID 184 (A): H 8.032 8.032 7.778 0.254 RESID 188 (K): C 175.805 175.805 176.362 -0.557 RESID 188 (K): CA 56.150 56.150 59.083 -2.933 RESID 188 (K): CB 31.554 31.554 33.023 -1.469 RESID 189 (I): N 122.155 122.155 117.593 4.562 RESID 189 (I): C 175.725 175.725 174.924 0.801 RESID 189 (I): CA 60.541 60.541 59.788 0.752 RESID 189 (I): CB 37.939 37.939 38.562 -0.623 RESID 189 (I): H 7.940 7.940 8.194 -0.254 RESID 190 (V): N 125.945 125.945 126.606 -0.661 RESID 190 (V): C 174.938 174.938 174.920 0.018 RESID 190 (V): CA 61.870 61.870 61.852 0.018 RESID 190 (V): CB 31.892 31.892 33.845 -1.953 RESID 190 (V): H 8.076 8.076 8.503 -0.427 N HA C CA CB H RESID 10 (K): ----- ----- 1.176 1.817 -0.158 ----- RESID 11 (E): 0.269 ----- 0.617 0.991 -1.026 1.157 RESID 12 (L): 1.484 ----- -0.177 -0.330 -0.577 -0.234 RESID 13 (L): -1.124 ----- 1.060 -0.265 -0.147 0.807 RESID 14 (A): -0.079 ----- 0.513 -0.144 -0.322 0.273 RESID 15 (E): -0.486 ----- 0.538 -0.138 -1.139 -0.114 RESID 16 (Y): -1.728 ----- 1.138 -0.729 -0.750 0.684 RESID 17 (Q): 2.874 ----- -0.247 0.663 -0.077 0.758 RESID 18 (D): -3.086 ----- -0.029 -1.191 -0.436 -0.070 RESID 19 (L): -1.744 ----- 0.401 0.758 1.104 -1.153 RESID 20 (T): -6.566 ----- -2.591 -3.449 0.902 -0.694 RESID 21 (F): -3.807 ----- -0.001 -1.756 -1.827 -0.414 RESID 22 (L): -0.418 ----- 0.112 0.078 2.268 -0.361 RESID 23 (T): -6.977 ----- 1.256 -1.359 1.166 0.497 RESID 24 (K): 1.601 ----- -0.393 3.142 -2.144 0.271 RESID 25 (Q): -5.097 ----- 1.067 -0.314 -1.400 -0.140 RESID 26 (E): -0.558 ----- 0.328 -0.402 0.734 -0.271 RESID 27 (I): 4.595 ----- -0.436 2.597 0.329 0.775 RESID 28 (L): -1.891 ----- 1.827 -0.063 -0.922 0.017 RESID 29 (L): 1.304 ----- 0.503 0.074 -0.744 -0.257 RESID 30 (A): 1.137 ----- 0.421 -0.027 0.042 0.118 RESID 31 (H): -0.718 ----- 0.011 2.334 0.575 0.305 RESID 32 (R): 2.374 ----- 0.874 0.367 -0.945 0.187 RESID 33 (R): -0.178 ----- -0.325 -0.055 -0.744 0.810 RESID 34 (F): 3.486 ----- -0.094 1.130 1.031 0.725 RESID 35 (C): -4.228 ----- 0.180 2.499 0.189 0.342 RESID 36 (E): -2.756 ----- -0.346 -0.836 -0.838 -0.308 RESID 37 (L): -0.898 ----- -0.664 -2.059 -1.433 -0.264 RESID 38 (L): 0.426 ----- 0.176 0.009 -1.846 -0.222 RESID 40 (Q): ----- ----- -0.516 0.282 -0.445 ----- RESID 41 (E): -0.742 ----- -0.534 -0.060 -1.384 0.731 RESID 42 (Q): 1.457 ----- -1.896 -0.244 0.845 0.369 RESID 43 (R): -4.128 ----- 0.143 0.066 -1.247 -0.416 RESID 44 (S): -1.133 ----- -0.452 -1.243 0.258 -0.298 RESID 45 (V): ----- ----- 0.677 1.893 -1.563 ----- RESID 46 (E): -0.310 ----- 1.306 0.608 -0.938 0.095 RESID 47 (S): 0.818 ----- 2.429 0.381 -1.396 -0.026 RESID 48 (S): 2.105 ----- 0.292 0.407 0.055 0.939 RESID 49 (L): 0.204 ----- -1.267 -0.423 -2.122 -0.918 RESID 50 (R): -1.619 ----- 0.040 -1.573 -0.211 -0.491 RESID 51 (A): 2.360 ----- 0.876 1.160 0.051 -0.395 RESID 52 (Q): -1.255 ----- 0.035 -1.312 -0.046 -0.094 RESID 53 (V): 3.629 ----- -0.204 0.030 0.492 0.921 RESID 54 (P): ----- ----- 0.881 -1.204 -0.038 ----- RESID 55 (F): -2.342 ----- 0.218 -4.608 -3.338 -1.153 RESID 56 (E): -0.066 ----- 0.200 0.468 0.098 0.538 RESID 57 (Q): -3.214 ----- -0.251 -1.169 1.270 -1.243 RESID 58 (I): 2.764 ----- -1.284 -1.415 -1.009 -0.131 RESID 59 (L): -0.738 ----- -0.204 -0.035 -0.911 0.917 RESID 60 (S): -2.993 ----- -0.500 -0.810 1.180 -0.304 RESID 61 (L): 1.783 ----- 1.903 1.561 -3.225 0.531 RESID 62 (P): ----- ----- -0.258 0.036 -0.987 ----- RESID 63 (E): -0.982 ----- -2.950 0.362 -1.462 1.201 RESID 64 (L): -3.587 ----- -0.944 -2.088 2.201 -0.657 RESID 65 (K): -1.686 ----- -0.983 0.905 -0.915 0.250 RESID 66 (A): ----- ----- -0.880 -2.506 -0.638 ----- RESID 67 (N): 5.560 ----- 1.467 1.238 2.366 0.408 RESID 68 (P): ----- ----- 1.021 -0.499 -0.160 ----- RESID 69 (F): 3.076 ----- 0.780 -0.180 0.157 1.240 RESID 70 (K): -1.907 ----- -1.968 -0.085 -0.837 -0.694 RESID 71 (E): 0.668 ----- -0.127 1.133 -1.177 -0.063 RESID 72 (R): 0.232 ----- -0.840 -2.659 -1.608 -0.256 RESID 73 (I): -2.303 ----- -0.402 0.308 -0.682 -0.501 RESID 74 (C): -2.086 ----- -2.039 2.846 -2.062 -0.621 RESID 75 (R): -5.564 ----- 0.582 -0.043 -0.685 -0.481 RESID 76 (V): -0.338 ----- -0.298 -0.645 -0.923 -0.078 RESID 77 (F): -2.860 ----- -0.678 1.359 -1.639 -0.269 RESID 78 (S): -1.141 ----- 2.434 0.122 -0.321 -0.866 RESID 79 (T): 1.854 ----- 2.032 0.550 0.010 0.643 RESID 80 (S): 1.211 ----- 2.527 0.450 -1.042 0.064 RESID 81 (P): ----- ----- 1.259 1.086 -0.560 ----- RESID 82 (A): -1.899 ----- 0.575 0.121 -1.565 -0.133 RESID 83 (K): 0.774 ----- 0.106 -0.970 -1.321 -0.038 RESID 84 (D): -2.316 ----- -0.047 -1.939 -0.399 -0.488 RESID 85 (S): 0.173 ----- -0.064 -0.191 -0.718 -0.167 RESID 86 (L): 0.183 ----- 0.335 0.244 -2.063 1.121 RESID 87 (S): 0.505 ----- -0.764 -0.338 1.105 -0.408 RESID 88 (F): -1.853 ----- -0.001 1.495 -0.885 0.918 RESID 89 (E): -2.957 ----- 0.107 0.676 -0.600 1.332 RESID 90 (D): 1.884 ----- -1.022 -0.310 1.202 -0.443 RESID 91 (F): 0.613 ----- -0.829 -1.292 -0.061 0.385 RESID 92 (L): -1.636 ----- 0.896 -0.806 -1.367 0.133 RESID 93 (D): 0.760 ----- -1.477 -0.554 -0.755 -0.465 RESID 94 (L): 1.297 ----- -0.081 -0.152 -0.452 -0.025 RESID 95 (L): -2.621 ----- 2.109 -0.597 -0.958 0.435 RESID 96 (S): 1.601 ----- -0.674 ----- ----- 0.657 RESID 97 (V): -2.307 ----- -1.293 -1.457 -1.747 -0.860 RESID 98 (F): 0.649 ----- 0.273 1.393 -0.234 -1.082 RESID 99 (S): 0.543 ----- 1.812 -1.902 -0.408 -0.260 RESID 100 (D): ----- ----- -0.361 0.995 -2.443 ----- RESID 101 (T): -5.423 ----- -0.152 -2.484 -0.499 0.350 RESID 102 (A): -0.715 ----- -0.012 -0.437 0.471 -0.602 RESID 103 (T): -5.397 ----- -0.409 -0.012 -1.190 -1.383 RESID 104 (P): ----- ----- -0.116 -1.224 -1.081 ----- RESID 105 (D): 0.474 ----- -0.412 -0.228 -0.939 -0.277 RESID 106 (I): 3.530 ----- -0.101 1.465 0.260 -0.071 RESID 107 (K): -1.740 ----- -0.435 -0.385 0.560 -1.137 RESID 108 (S): -2.318 ----- -1.211 0.138 0.717 0.499 RESID 109 (H): -0.551 ----- 0.498 -1.214 -0.200 0.223 RESID 110 (Y): -2.314 ----- 0.410 2.378 -0.115 -0.283 RESID 111 (A): 0.108 ----- -2.674 0.580 0.211 0.505 RESID 112 (F): -3.007 ----- -1.374 1.294 -0.265 -0.127 RESID 113 (R): -5.852 ----- 0.788 -0.767 -1.134 -0.325 RESID 114 (I): 1.163 ----- -1.517 -0.303 -2.005 -0.075 RESID 115 (F): 0.267 ----- -3.045 -4.071 -2.723 -1.168 RESID 116 (D): -0.759 ----- -1.524 -2.848 -2.987 -0.610 RESID 117 (F): -6.338 ----- 1.090 0.991 -0.342 -0.815 RESID 118 (D): -0.610 ----- 0.197 -2.876 -1.271 -0.063 RESID 119 (D): 0.359 ----- -0.555 0.757 0.601 0.304 RESID 120 (D): 1.675 ----- 1.048 -0.986 -0.911 -0.341 RESID 121 (G): 7.053 ----- -0.693 0.028 ----- 2.081 RESID 122 (T): -7.739 ----- -1.185 -3.106 2.112 -0.451 RESID 123 (L): 2.440 ----- 0.451 -0.080 -5.682 1.415 RESID 124 (N): 4.712 ----- ----- -1.784 -1.169 0.290 RESID 125 (R): ----- ----- 0.089 0.411 -0.698 ----- RESID 126 (E): 0.950 ----- 0.699 -0.180 -1.526 -0.852 RESID 127 (D): 1.218 ----- 1.739 0.875 0.155 0.258 RESID 128 (L): ----- ----- -0.685 -0.853 -0.472 ----- RESID 129 (S): 2.626 ----- 0.042 0.038 0.141 0.052 RESID 130 (R): 0.600 ----- 0.762 0.347 -2.599 0.310 RESID 131 (L): 0.645 ----- 0.033 0.605 -0.520 0.606 RESID 132 (V): 3.870 ----- 1.874 0.127 -1.008 -0.170 RESID 133 (N): 0.082 ----- 0.325 0.252 0.062 0.367 RESID 134 (C): -0.911 ----- -1.370 -1.496 -0.574 -0.112 RESID 135 (L): -0.972 ----- -0.892 -1.234 -0.311 -0.125 RESID 136 (T): -3.682 ----- 0.464 -3.101 0.533 -0.112 RESID 137 (G): 2.246 ----- 1.819 0.484 ----- -0.107 RESID 138 (E): -3.788 ----- -0.940 -1.221 -0.396 0.504 RESID 139 (G): -2.481 ----- 1.099 0.088 ----- -0.673 RESID 141 (D): ----- ----- -0.133 -0.250 -0.801 ----- RESID 142 (T): -1.053 ----- -0.600 -0.869 -0.012 -0.162 RESID 143 (R): 3.523 ----- 0.975 -1.375 1.183 -0.613 RESID 144 (L): 1.414 ----- 2.075 1.175 -3.196 0.219 RESID 145 (S): 2.003 ----- 1.261 -2.440 1.232 0.396 RESID 147 (S): ----- ----- 1.113 -0.440 -0.346 ----- RESID 148 (E): 3.337 ----- 0.804 -0.249 0.668 -0.809 RESID 149 (M): 0.579 ----- -0.709 1.612 -0.821 0.622 RESID 150 (K): -0.885 ----- -0.836 -0.122 -0.943 -0.179 RESID 151 (Q): -0.280 ----- -0.450 0.756 -0.223 -0.235 RESID 152 (L): -1.688 ----- 0.599 -0.022 -0.670 0.188 RESID 153 (I): 1.296 ----- -0.512 1.573 0.644 0.566 RESID 154 (D): -0.961 ----- 0.635 -0.118 -0.996 0.578 RESID 155 (N): 1.674 ----- -0.159 0.288 -0.270 -0.063 RESID 156 (I): 0.904 ----- 2.140 -0.536 -0.502 0.590 RESID 157 (L): 1.454 ----- -0.440 -0.151 -1.450 -0.139 RESID 158 (E): 1.743 ----- -0.278 -0.136 -0.941 0.261 RESID 159 (E): -3.383 ----- 0.101 -0.992 0.390 -0.504 RESID 160 (S): -2.787 ----- -0.091 -0.909 1.159 -0.433 RESID 161 (D): 0.532 ----- 1.107 -1.895 -2.776 0.459 RESID 162 (I): 4.794 ----- 2.281 0.502 -1.820 -0.653 RESID 163 (D): -1.666 ----- -0.344 -1.780 -1.026 0.039 RESID 164 (R): 0.168 ----- 0.243 -0.423 -2.967 -0.610 RESID 165 (D): 2.418 ----- -0.003 -1.661 -0.291 0.314 RESID 166 (G): 7.191 ----- -0.401 -0.303 ----- 1.667 RESID 167 (T): -0.684 ----- 0.763 -1.203 0.102 -0.388 RESID 168 (I): 2.198 ----- 0.725 -1.129 -2.722 1.130 RESID 169 (N): -15.238 ----- -1.096 -0.767 -1.337 0.982 RESID 170 (L): 0.881 ----- 0.223 0.099 -1.226 -0.271 RESID 171 (S): -0.104 ----- 1.120 -0.527 -0.229 -0.158 RESID 172 (E): 2.580 ----- 0.515 -0.210 -0.777 -0.583 RESID 173 (F): 0.844 ----- -0.726 -0.270 0.471 0.501 RESID 174 (Q): -1.605 ----- 1.147 -0.107 -0.920 0.970 RESID 175 (H): 2.335 ----- -1.102 0.794 -0.261 0.790 RESID 176 (V): -1.998 ----- -0.055 -0.601 -0.840 -0.551 RESID 177 (I): -0.246 ----- 1.815 -1.464 -1.694 -0.250 RESID 178 (S): ----- ----- 0.030 2.527 -0.132 ----- RESID 179 (R): -3.910 ----- 1.039 -1.891 -2.679 -0.310 RESID 180 (S): 4.187 ----- ----- -0.147 -1.389 -0.253 RESID 183 (F): ----- ----- -1.536 -4.090 1.058 ----- RESID 184 (A): 2.021 ----- ----- -0.079 -0.173 0.254 RESID 188 (K): ----- ----- -0.557 -2.933 -1.469 ----- RESID 189 (I): 4.562 ----- 0.801 0.752 -0.623 -0.254 RESID 190 (V): -0.661 ----- 0.018 0.018 -1.953 -0.427 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 157 Average Difference: 0.309 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 171 Average Difference: -0.074 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 173 Average Difference: 0.278 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 169 Average Difference: 0.617 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 157 Average Difference: -0.019 +/- 0.614 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 120.067 -3.014 RESID 9 (S): C 174.637 174.637 175.237 -0.600 RESID 9 (S): CA 57.078 57.078 57.669 -0.591 RESID 9 (S): CB 64.513 64.513 64.803 -0.290 RESID 9 (S): H 7.690 7.690 8.186 -0.496 RESID 10 (K): C 178.968 178.968 177.818 1.150 RESID 10 (K): CA 59.051 59.051 57.573 1.478 RESID 10 (K): CB 31.337 31.337 31.791 -0.454 RESID 11 (E): N 120.114 120.114 119.429 0.685 RESID 11 (E): C 178.968 178.968 178.548 0.420 RESID 11 (E): CA 59.607 59.607 58.778 0.829 RESID 11 (E): CB 27.967 27.967 28.628 -0.661 RESID 11 (E): H 8.720 8.720 8.012 0.708 RESID 12 (L): N 122.738 122.738 121.081 1.657 RESID 12 (L): C 178.749 178.749 178.858 -0.109 RESID 12 (L): CA 57.025 57.025 57.438 -0.413 RESID 12 (L): CB 41.114 41.114 41.647 -0.533 RESID 12 (L): H 7.613 7.613 7.942 -0.329 RESID 13 (L): N 118.510 118.510 119.375 -0.865 RESID 13 (L): C 178.788 178.788 177.835 0.953 RESID 13 (L): CA 57.670 57.670 57.768 -0.098 RESID 13 (L): CB 41.049 41.049 41.090 -0.041 RESID 13 (L): H 8.252 8.252 7.538 0.714 RESID 14 (A): N 119.968 119.968 120.691 -0.723 RESID 14 (A): C 180.023 180.023 179.675 0.348 RESID 14 (A): CA 54.542 54.542 54.709 -0.167 RESID 14 (A): CB 17.430 17.430 17.813 -0.383 RESID 14 (A): H 7.664 7.664 7.436 0.228 RESID 15 (E): N 119.239 119.239 118.344 0.895 RESID 15 (E): C 179.326 179.326 178.680 0.646 RESID 15 (E): CA 58.639 58.639 58.604 0.035 RESID 15 (E): CB 28.443 28.443 29.573 -1.130 RESID 15 (E): H 7.501 7.501 7.615 -0.114 RESID 16 (Y): N 117.053 117.053 117.868 -0.815 RESID 16 (Y): C 178.868 178.868 178.472 0.396 RESID 16 (Y): CA 60.037 60.037 60.352 -0.315 RESID 16 (Y): CB 37.352 37.352 38.478 -1.126 RESID 16 (Y): H 8.156 8.156 7.235 0.921 RESID 17 (Q): N 121.718 121.718 119.004 2.714 RESID 17 (Q): C 176.938 176.938 177.164 -0.226 RESID 17 (Q): CA 58.531 58.531 58.139 0.392 RESID 17 (Q): CB 28.512 28.512 28.328 0.184 RESID 17 (Q): H 8.287 8.287 7.853 0.434 RESID 18 (D): N 117.636 117.636 120.438 -2.802 RESID 18 (D): C 177.336 177.336 176.955 0.381 RESID 18 (D): CA 55.593 55.593 56.620 -1.027 RESID 18 (D): CB 40.563 40.563 40.913 -0.350 RESID 18 (D): H 7.448 7.448 7.601 -0.153 RESID 19 (L): N 117.782 117.782 120.162 -2.380 RESID 19 (L): C 176.938 176.938 176.450 0.488 RESID 19 (L): CA 55.538 55.538 54.749 0.789 RESID 19 (L): CB 42.930 42.930 42.055 0.875 RESID 19 (L): H 7.444 7.444 8.546 -1.102 RESID 20 (T): N 109.763 109.763 114.456 -4.693 RESID 20 (T): C 173.096 173.096 175.375 -2.279 RESID 20 (T): CA 60.145 60.145 62.521 -2.376 RESID 20 (T): CB 71.461 71.461 70.619 0.842 RESID 20 (T): H 7.348 7.348 8.104 -0.756 RESID 21 (F): N 117.490 117.490 121.701 -4.211 RESID 21 (F): C 175.465 175.465 175.314 0.151 RESID 21 (F): CA 56.810 56.810 58.037 -1.227 RESID 21 (F): CB 37.305 37.305 40.012 -2.707 RESID 21 (F): H 7.686 7.686 7.857 -0.171 RESID 22 (L): N 120.260 120.260 120.711 -0.451 RESID 22 (L): C 177.017 177.017 177.141 -0.124 RESID 22 (L): CA 54.012 54.012 53.995 0.017 RESID 22 (L): CB 43.157 43.157 41.070 2.087 RESID 22 (L): H 7.350 7.350 7.745 -0.395 RESID 23 (T): N 111.076 111.076 118.564 -7.488 RESID 23 (T): C 176.002 176.002 174.896 1.106 RESID 23 (T): CA 60.468 60.468 62.214 -1.746 RESID 23 (T): CB 71.212 71.212 69.920 1.292 RESID 23 (T): H 8.666 8.666 8.330 0.336 RESID 24 (K): N 120.260 120.260 118.590 1.670 RESID 24 (K): C 178.231 178.231 178.632 -0.401 RESID 24 (K): CA 60.549 60.549 57.340 3.209 RESID 24 (K): CB 31.418 31.418 33.583 -2.165 RESID 24 (K): H 8.598 8.598 8.315 0.283 RESID 25 (Q): N 116.324 116.324 121.403 -5.079 RESID 25 (Q): C 179.047 179.047 177.883 1.164 RESID 25 (Q): CA 58.961 58.961 59.090 -0.129 RESID 25 (Q): CB 27.273 27.273 28.753 -1.480 RESID 25 (Q): H 8.390 8.390 8.507 -0.117 RESID 26 (E): N 119.677 119.677 120.281 -0.604 RESID 26 (E): C 179.804 179.804 179.508 0.296 RESID 26 (E): CA 59.069 59.069 59.428 -0.359 RESID 26 (E): CB 30.325 30.325 29.564 0.761 RESID 26 (E): H 7.644 7.644 7.997 -0.353 RESID 27 (I): N 123.613 123.613 118.991 4.622 RESID 27 (I): C 177.634 177.634 178.166 -0.532 RESID 27 (I): CA 65.309 65.309 62.894 2.415 RESID 27 (I): CB 37.072 37.072 36.742 0.329 RESID 27 (I): H 8.344 8.344 7.538 0.806 RESID 28 (L): N 120.697 120.697 122.683 -1.986 RESID 28 (L): C 180.620 180.620 178.790 1.830 RESID 28 (L): CA 58.101 58.101 58.201 -0.100 RESID 28 (L): CB 40.746 40.746 41.706 -0.960 RESID 28 (L): H 8.046 8.046 7.757 0.289 RESID 29 (L): N 121.426 121.426 119.989 1.437 RESID 29 (L): C 178.968 178.968 178.480 0.488 RESID 29 (L): CA 57.670 57.670 57.606 0.064 RESID 29 (L): CB 40.573 40.573 41.328 -0.755 RESID 29 (L): H 7.998 7.998 8.265 -0.267 RESID 30 (A): N 122.447 122.447 121.317 1.130 RESID 30 (A): C 179.804 179.804 179.390 0.414 RESID 30 (A): CA 55.196 55.196 55.261 -0.065 RESID 30 (A): CB 18.104 18.104 18.087 0.017 RESID 30 (A): H 8.380 8.380 8.248 0.132 RESID 31 (H): N 118.656 118.656 119.460 -0.804 RESID 31 (H): C 177.475 177.475 177.436 0.039 RESID 31 (H): CA 61.759 61.759 59.655 2.104 RESID 31 (H): CB 30.619 30.619 30.088 0.531 RESID 31 (H): H 8.760 8.760 8.441 0.319 RESID 32 (R): N 121.135 121.135 118.754 2.381 RESID 32 (R): C 179.366 179.366 178.525 0.841 RESID 32 (R): CA 59.607 59.607 59.300 0.307 RESID 32 (R): CB 28.965 28.965 29.963 -0.998 RESID 32 (R): H 7.926 7.926 7.764 0.162 RESID 33 (R): N 118.219 118.219 118.507 -0.288 RESID 33 (R): C 178.669 178.669 178.984 -0.315 RESID 33 (R): CA 59.148 59.148 59.210 -0.062 RESID 33 (R): CB 29.158 29.158 29.994 -0.835 RESID 33 (R): H 8.302 8.302 7.513 0.789 RESID 34 (F): N 120.989 120.989 117.036 3.953 RESID 34 (F): C 177.435 177.435 177.156 0.279 RESID 34 (F): CA 61.221 61.221 60.070 1.151 RESID 34 (F): CB 39.549 39.549 38.456 1.093 RESID 34 (F): H 8.675 8.675 8.220 0.455 RESID 35 (C): N 114.283 114.283 118.460 -4.177 RESID 35 (C): C 176.958 176.958 176.777 0.181 RESID 35 (C): CA 63.803 63.803 61.102 2.701 RESID 35 (C): CB 26.616 26.616 26.924 -0.308 RESID 35 (C): H 8.147 8.147 7.692 0.455 RESID 36 (E): N 116.615 116.615 119.987 -3.372 RESID 36 (E): C 177.276 177.276 177.664 -0.388 RESID 36 (E): CA 57.886 57.886 58.793 -0.907 RESID 36 (E): CB 28.634 28.634 29.353 -0.719 RESID 36 (E): H 7.237 7.237 7.568 -0.331 RESID 37 (L): N 116.615 116.615 116.959 -0.344 RESID 37 (L): C 176.778 176.778 177.322 -0.544 RESID 37 (L): CA 54.120 54.120 55.833 -1.713 RESID 37 (L): CB 40.759 40.759 42.169 -1.410 RESID 37 (L): H 7.188 7.188 7.373 -0.185 RESID 38 (L): N 119.531 119.531 119.363 0.168 RESID 38 (L): C 174.848 174.848 174.332 0.516 RESID 38 (L): CA 51.753 51.753 51.516 0.237 RESID 38 (L): CB 40.718 40.718 42.604 -1.886 RESID 38 (L): H 7.060 7.060 7.390 -0.330 RESID 40 (Q): C 177.754 177.754 178.295 -0.541 RESID 40 (Q): CA 59.266 59.266 59.021 0.245 RESID 40 (Q): CB 27.840 27.840 28.284 -0.444 RESID 41 (E): N 117.053 117.053 117.888 -0.835 RESID 41 (E): C 177.276 177.276 177.996 -0.720 RESID 41 (E): CA 58.208 58.208 58.320 -0.112 RESID 41 (E): CB 27.906 27.906 29.300 -1.394 RESID 41 (E): H 9.287 9.287 8.562 0.725 RESID 42 (Q): N 119.094 119.094 117.651 1.443 RESID 42 (Q): C 174.171 174.171 176.072 -1.901 RESID 42 (Q): CA 54.765 54.765 55.085 -0.320 RESID 42 (Q): CB 29.269 29.269 28.352 0.917 RESID 42 (Q): H 8.006 8.006 7.722 0.284 RESID 43 (R): N 115.157 115.157 119.154 -3.997 RESID 43 (R): C 176.221 176.221 176.177 0.044 RESID 43 (R): CA 57.132 57.132 57.105 0.027 RESID 43 (R): CB 29.178 29.178 30.387 -1.208 RESID 43 (R): H 7.039 7.039 7.430 -0.391 RESID 44 (S): N 114.720 114.720 116.014 -1.294 RESID 44 (S): C 175.505 175.505 175.952 -0.447 RESID 44 (S): CA 57.532 57.532 58.824 -1.292 RESID 44 (S): CB 63.911 63.911 63.650 0.261 RESID 44 (S): H 7.641 7.641 7.954 -0.313 RESID 45 (V): C 178.271 178.271 177.595 0.676 RESID 45 (V): CA 67.336 67.336 65.447 1.889 RESID 45 (V): CB 30.411 30.411 31.939 -1.528 RESID 46 (E): N 118.365 118.365 118.677 -0.312 RESID 46 (E): C 179.187 179.187 177.801 1.386 RESID 46 (E): CA 59.715 59.715 59.125 0.590 RESID 46 (E): CB 28.212 28.212 29.179 -0.967 RESID 46 (E): H 8.862 8.862 8.789 0.073 RESID 47 (S): N 114.137 114.137 113.163 0.974 RESID 47 (S): C 178.251 178.251 175.812 2.439 RESID 47 (S): CA 61.113 61.113 60.761 0.352 RESID 47 (S): CB 62.543 62.543 63.988 -1.445 RESID 47 (S): H 7.588 7.588 7.576 0.012 RESID 48 (S): N 121.280 121.280 119.309 1.971 RESID 48 (S): C 176.102 176.102 175.760 0.342 RESID 48 (S): CA 61.544 61.544 61.639 -0.096 RESID 48 (S): CB 63.348 63.348 63.400 -0.052 RESID 48 (S): H 8.785 8.785 7.940 0.845 RESID 49 (L): N 120.551 120.551 120.124 0.427 RESID 49 (L): C 177.555 177.555 178.677 -1.122 RESID 49 (L): CA 56.164 56.164 56.594 -0.430 RESID 49 (L): CB 40.180 40.180 42.369 -2.189 RESID 49 (L): H 7.216 7.216 8.160 -0.944 RESID 50 (R): N 116.469 116.469 118.079 -1.610 RESID 50 (R): C 175.942 175.942 175.923 0.019 RESID 50 (R): CA 54.765 54.765 56.314 -1.549 RESID 50 (R): CB 30.681 30.681 30.953 -0.272 RESID 50 (R): H 7.394 7.394 7.859 -0.465 RESID 51 (A): N 123.904 123.904 121.620 2.284 RESID 51 (A): C 176.778 176.778 175.871 0.907 RESID 51 (A): CA 52.291 52.291 51.136 1.155 RESID 51 (A): CB 21.048 21.048 21.012 0.036 RESID 51 (A): H 7.263 7.263 7.765 -0.502 RESID 52 (Q): N 118.073 118.073 119.262 -1.189 RESID 52 (Q): C 175.524 175.524 175.499 0.025 RESID 52 (Q): CA 53.797 53.797 55.155 -1.358 RESID 52 (Q): CB 30.216 30.216 30.220 -0.004 RESID 52 (Q): H 8.283 8.283 8.376 -0.093 RESID 53 (V): N 124.925 124.925 121.342 3.583 RESID 53 (V): C 173.753 173.753 173.852 -0.099 RESID 53 (V): CA 58.854 58.854 58.790 0.064 RESID 53 (V): CB 33.022 33.022 32.673 0.349 RESID 53 (V): H 9.093 9.093 8.132 0.961 RESID 54 (P): C 178.132 178.132 177.294 0.838 RESID 54 (P): CA 62.171 62.171 63.377 -1.206 RESID 54 (P): CB 32.256 32.256 32.180 0.076 RESID 55 (F): N 120.406 120.406 124.447 -4.041 RESID 55 (F): C 177.236 177.236 176.844 0.392 RESID 55 (F): CA 57.886 57.886 62.735 -4.849 RESID 55 (F): CB 36.267 36.267 39.447 -3.180 RESID 55 (F): H 7.897 7.897 9.147 -1.250 RESID 56 (E): N 117.636 117.636 117.302 0.334 RESID 56 (E): C 178.410 178.410 177.325 1.085 RESID 56 (E): CA 60.145 60.145 59.601 0.544 RESID 56 (E): CB 28.377 28.377 28.270 0.107 RESID 56 (E): H 9.202 9.202 8.739 0.463 RESID 57 (Q): N 114.429 114.429 116.944 -2.515 RESID 57 (Q): C 178.012 178.012 178.034 -0.022 RESID 57 (Q): CA 57.347 57.347 58.328 -0.981 RESID 57 (Q): CB 29.353 29.353 28.559 0.794 RESID 57 (Q): H 7.332 7.332 8.106 -0.774 RESID 58 (I): N 120.989 120.989 119.279 1.710 RESID 58 (I): C 177.236 177.236 178.407 -1.171 RESID 58 (I): CA 60.791 60.791 62.279 -1.488 RESID 58 (I): CB 35.292 35.292 36.306 -1.014 RESID 58 (I): H 7.375 7.375 7.595 -0.220 RESID 59 (L): N 116.469 116.469 117.953 -1.484 RESID 59 (L): C 176.360 176.360 176.571 -0.211 RESID 59 (L): CA 56.379 56.379 55.873 0.506 RESID 59 (L): CB 40.675 40.675 41.505 -0.830 RESID 59 (L): H 8.144 8.144 7.622 0.522 RESID 60 (S): N 110.347 110.347 113.704 -3.357 RESID 60 (S): C 174.708 174.708 174.731 -0.023 RESID 60 (S): CA 58.316 58.316 60.092 -1.776 RESID 60 (S): CB 64.074 64.074 63.132 0.942 RESID 60 (S): H 7.038 7.038 7.348 -0.310 RESID 61 (L): N 124.633 124.633 123.077 1.556 RESID 61 (L): C 176.599 176.599 174.489 2.110 RESID 61 (L): CA 53.689 53.689 52.088 1.601 RESID 61 (L): CB 39.403 39.403 41.853 -2.450 RESID 61 (L): H 7.674 7.674 7.247 0.427 RESID 62 (P): C 178.457 178.457 178.218 0.239 RESID 62 (P): CA 65.328 65.328 64.628 0.700 RESID 62 (P): CB 30.910 30.910 31.787 -0.877 RESID 63 (E): N 117.198 117.198 119.173 -1.975 RESID 63 (E): C 176.280 176.280 179.103 -2.823 RESID 63 (E): CA 59.694 59.694 59.394 0.300 RESID 63 (E): CB 27.724 27.724 29.126 -1.402 RESID 63 (E): H 10.005 10.005 8.453 1.552 RESID 64 (L): N 115.595 115.595 118.662 -3.067 RESID 64 (L): C 178.197 178.197 179.186 -0.989 RESID 64 (L): CA 54.261 54.261 56.469 -2.208 RESID 64 (L): CB 43.794 43.794 41.576 2.218 RESID 64 (L): H 7.347 7.347 7.796 -0.449 RESID 65 (K): N 119.677 119.677 121.286 -1.609 RESID 65 (K): C 176.891 176.891 177.873 -0.982 RESID 65 (K): CA 59.957 59.957 58.962 0.996 RESID 65 (K): CB 31.530 31.530 32.432 -0.902 RESID 65 (K): H 7.841 7.841 7.411 0.430 RESID 66 (A): C 176.503 176.503 177.117 -0.614 RESID 66 (A): CA 50.826 50.826 53.480 -2.654 RESID 66 (A): CB 18.095 18.095 18.736 -0.641 RESID 67 (N): N 123.467 123.467 117.858 5.609 RESID 67 (N): C 175.955 175.955 174.087 1.868 RESID 67 (N): CA 50.930 50.930 50.182 0.748 RESID 67 (N): CB 40.190 40.190 38.453 1.737 RESID 67 (N): H 7.847 7.847 7.317 0.530 RESID 68 (P): C 176.918 176.918 175.745 1.173 RESID 68 (P): CA 63.893 63.893 64.248 -0.355 RESID 68 (P): CB 31.352 31.352 31.620 -0.268 RESID 69 (F): N 116.178 116.178 113.451 2.727 RESID 69 (F): C 176.977 176.977 176.044 0.933 RESID 69 (F): CA 56.917 56.917 57.140 -0.223 RESID 69 (F): CB 38.077 38.077 37.929 0.148 RESID 69 (F): H 9.006 9.006 7.762 1.244 RESID 70 (K): N 119.385 119.385 121.219 -1.834 RESID 70 (K): C 175.982 175.982 177.868 -1.886 RESID 70 (K): CA 60.468 60.468 60.275 0.193 RESID 70 (K): CB 31.026 31.026 31.924 -0.898 RESID 70 (K): H 7.693 7.693 8.335 -0.642 RESID 71 (E): N 120.406 120.406 119.886 0.520 RESID 71 (E): C 179.007 179.007 179.013 -0.006 RESID 71 (E): CA 60.576 60.576 59.395 1.181 RESID 71 (E): CB 28.082 28.082 29.279 -1.197 RESID 71 (E): H 8.549 8.549 8.592 -0.043 RESID 72 (R): N 119.677 119.677 119.546 0.131 RESID 72 (R): C 178.112 178.112 178.972 -0.860 RESID 72 (R): CA 56.487 56.487 58.997 -2.510 RESID 72 (R): CB 28.707 28.707 30.320 -1.613 RESID 72 (R): H 7.495 7.495 7.686 -0.191 RESID 73 (I): N 119.094 119.094 121.337 -2.243 RESID 73 (I): C 177.276 177.276 177.595 -0.319 RESID 73 (I): CA 66.063 66.063 65.660 0.403 RESID 73 (I): CB 37.229 37.229 37.919 -0.690 RESID 73 (I): H 8.535 8.535 9.040 -0.505 RESID 74 (C): N 115.157 115.157 117.286 -2.129 RESID 74 (C): C 174.848 174.848 177.097 -2.249 RESID 74 (C): CA 65.094 65.094 62.464 2.630 RESID 74 (C): CB 24.567 24.567 26.565 -1.998 RESID 74 (C): H 7.235 7.235 7.891 -0.656 RESID 75 (R): N 115.886 115.886 121.571 -5.685 RESID 75 (R): C 178.470 178.470 178.013 0.457 RESID 75 (R): CA 59.499 59.499 59.634 -0.135 RESID 75 (R): CB 29.299 29.299 30.053 -0.754 RESID 75 (R): H 7.136 7.136 7.670 -0.534 RESID 76 (V): N 117.198 117.198 118.018 -0.820 RESID 76 (V): C 177.236 177.236 177.596 -0.360 RESID 76 (V): CA 64.987 64.987 65.784 -0.797 RESID 76 (V): CB 30.847 30.847 31.754 -0.907 RESID 76 (V): H 8.043 8.043 7.942 0.101 RESID 77 (F): N 115.595 115.595 119.002 -3.407 RESID 77 (F): C 175.007 175.007 176.158 -1.151 RESID 77 (F): CA 60.468 60.468 60.429 0.039 RESID 77 (F): CB 38.786 38.786 40.071 -1.285 RESID 77 (F): H 7.436 7.436 8.265 -0.829 RESID 78 (S): N 112.533 112.533 113.050 -0.517 RESID 78 (S): C 177.156 177.156 173.869 3.287 RESID 78 (S): CA 58.639 58.639 58.352 0.287 RESID 78 (S): CB 64.208 64.208 64.873 -0.665 RESID 78 (S): H 7.156 7.156 8.239 -1.083 RESID 79 (T): N 120.551 120.551 115.412 5.139 RESID 79 (T): C 175.763 175.763 173.546 2.217 RESID 79 (T): CA 61.328 61.328 61.400 -0.072 RESID 79 (T): CB 68.647 68.647 71.147 -2.501 RESID 79 (T): H 9.267 9.267 8.056 1.211 RESID 80 (S): N 121.280 121.280 121.326 -0.046 RESID 80 (S): C 175.743 175.743 172.867 2.876 RESID 80 (S): CA 56.164 56.164 56.482 -0.318 RESID 80 (S): CB 63.221 63.221 63.601 -0.380 RESID 80 (S): H 8.120 8.120 8.165 -0.045 RESID 81 (P): C 177.654 177.654 176.506 1.148 RESID 81 (P): CA 65.399 65.399 64.210 1.188 RESID 81 (P): CB 31.382 31.382 32.034 -0.652 RESID 82 (A): N 117.927 117.927 119.890 -1.963 RESID 82 (A): C 177.077 177.077 176.509 0.568 RESID 82 (A): CA 51.430 51.430 51.362 0.068 RESID 82 (A): CB 18.023 18.023 19.559 -1.536 RESID 82 (A): H 7.961 7.961 8.112 -0.151 RESID 83 (K): N 115.449 115.449 114.645 0.804 RESID 83 (K): C 175.206 175.206 175.096 0.110 RESID 83 (K): CA 55.841 55.841 56.784 -0.943 RESID 83 (K): CB 29.460 29.460 30.798 -1.338 RESID 83 (K): H 7.984 7.984 8.115 -0.131 RESID 84 (D): N 112.242 112.242 113.918 -1.676 RESID 84 (D): C 175.823 175.823 175.735 0.088 RESID 84 (D): CA 52.291 52.291 54.267 -1.976 RESID 84 (D): CB 40.596 40.596 40.965 -0.369 RESID 84 (D): H 7.670 7.670 8.241 -0.571 RESID 85 (S): N 113.554 113.554 113.202 0.352 RESID 85 (S): C 172.897 172.897 173.136 -0.239 RESID 85 (S): CA 57.132 57.132 57.020 0.112 RESID 85 (S): CB 65.347 65.347 66.114 -0.767 RESID 85 (S): H 7.271 7.271 7.435 -0.164 RESID 86 (L): N 121.426 121.426 120.712 0.714 RESID 86 (L): C 176.400 176.400 175.573 0.827 RESID 86 (L): CA 54.550 54.550 54.231 0.319 RESID 86 (L): CB 44.020 44.020 46.123 -2.103 RESID 86 (L): H 9.179 9.179 8.027 1.152 RESID 87 (S): N 117.927 117.927 117.220 0.707 RESID 87 (S): C 174.808 174.808 175.480 -0.672 RESID 87 (S): CA 56.056 56.056 56.083 -0.027 RESID 87 (S): CB 65.644 65.644 64.882 0.762 RESID 87 (S): H 8.305 8.305 8.942 -0.637 RESID 88 (F): N 122.592 122.592 124.640 -2.048 RESID 88 (F): C 176.798 176.798 176.439 0.359 RESID 88 (F): CA 60.468 60.468 58.596 1.872 RESID 88 (F): CB 37.160 37.160 37.711 -0.551 RESID 88 (F): H 9.850 9.850 9.082 0.768 RESID 89 (E): N 117.782 117.782 121.318 -3.536 RESID 89 (E): C 178.490 178.490 178.438 0.052 RESID 89 (E): CA 60.145 60.145 58.999 1.146 RESID 89 (E): CB 28.048 28.048 28.597 -0.549 RESID 89 (E): H 8.233 8.233 7.046 1.187 RESID 90 (D): N 121.572 121.572 120.322 1.250 RESID 90 (D): C 177.714 177.714 178.813 -1.099 RESID 90 (D): CA 57.025 57.025 57.240 -0.215 RESID 90 (D): CB 41.699 41.699 40.376 1.323 RESID 90 (D): H 7.691 7.691 7.943 -0.252 RESID 91 (F): N 121.135 121.135 120.416 0.719 RESID 91 (F): C 176.460 176.460 177.385 -0.925 RESID 91 (F): CA 60.037 60.037 61.730 -1.693 RESID 91 (F): CB 39.201 39.201 39.270 -0.069 RESID 91 (F): H 8.214 8.214 7.933 0.281 RESID 92 (L): N 118.365 118.365 120.496 -2.131 RESID 92 (L): C 179.187 179.187 177.963 1.224 RESID 92 (L): CA 57.132 57.132 58.031 -0.899 RESID 92 (L): CB 40.276 40.276 41.675 -1.399 RESID 92 (L): H 8.189 8.189 7.810 0.379 RESID 93 (D): N 120.843 120.843 119.990 0.853 RESID 93 (D): C 177.336 177.336 178.934 -1.598 RESID 93 (D): CA 57.240 57.240 57.803 -0.563 RESID 93 (D): CB 39.864 39.864 40.646 -0.782 RESID 93 (D): H 7.640 7.640 8.481 -0.841 RESID 94 (L): N 122.447 122.447 121.087 1.360 RESID 94 (L): C 177.853 177.853 178.338 -0.485 RESID 94 (L): CA 57.563 57.563 57.487 0.076 RESID 94 (L): CB 40.670 40.670 41.106 -0.436 RESID 94 (L): H 7.480 7.480 7.797 -0.317 RESID 95 (L): N 116.907 116.907 120.036 -3.129 RESID 95 (L): C 180.923 180.923 178.811 2.112 RESID 95 (L): CA 57.240 57.240 57.912 -0.672 RESID 95 (L): CB 40.328 40.328 41.369 -1.041 RESID 95 (L): H 7.892 7.892 7.481 0.411 RESID 96 (S): N 116.032 116.032 114.511 1.521 RESID 96 (S): C 176.343 176.343 177.042 -0.699 RESID 96 (S): H 8.410 8.410 8.123 0.287 RESID 97 (V): N 119.385 119.385 121.471 -2.086 RESID 97 (V): C 176.280 176.280 177.513 -1.233 RESID 97 (V): CA 65.026 65.026 65.934 -0.908 RESID 97 (V): CB 30.051 30.051 31.672 -1.621 RESID 97 (V): H 7.255 7.255 8.141 -0.886 RESID 98 (F): N 116.761 116.761 118.128 -1.367 RESID 98 (F): C 176.206 176.206 176.391 -0.185 RESID 98 (F): CA 60.197 60.197 59.089 1.108 RESID 98 (F): CB 38.894 38.894 39.072 -0.178 RESID 98 (F): H 7.151 7.151 8.139 -0.988 RESID 99 (S): N 115.449 115.449 115.448 0.001 RESID 99 (S): C 177.006 177.006 175.268 1.738 RESID 99 (S): CA 58.486 58.486 60.896 -2.410 RESID 99 (S): CB 63.834 63.834 64.229 -0.395 RESID 99 (S): H 7.270 7.270 7.711 -0.441 RESID 100 (D): C 177.042 177.042 177.286 -0.244 RESID 100 (D): CA 56.179 56.179 55.239 0.940 RESID 100 (D): CB 40.236 40.236 42.601 -2.365 RESID 101 (T): N 111.076 111.076 116.293 -5.217 RESID 101 (T): C 174.909 174.909 175.330 -0.421 RESID 101 (T): CA 62.052 62.052 64.811 -2.759 RESID 101 (T): CB 68.486 68.486 68.912 -0.426 RESID 101 (T): H 8.147 8.147 7.877 0.270 RESID 102 (A): N 124.196 124.196 124.881 -0.685 RESID 102 (A): C 176.760 176.760 176.410 0.350 RESID 102 (A): CA 51.503 51.503 52.036 -0.533 RESID 102 (A): CB 18.292 18.292 17.594 0.698 RESID 102 (A): H 6.801 6.801 7.401 -0.600 RESID 103 (T): N 111.513 111.513 116.029 -4.516 RESID 103 (T): C 173.925 173.925 174.257 -0.332 RESID 103 (T): CA 59.311 59.311 59.175 0.136 RESID 103 (T): CB 67.581 67.581 69.155 -1.574 RESID 103 (T): H 6.254 6.254 7.849 -1.595 RESID 104 (P): C 178.402 178.402 178.417 -0.015 RESID 104 (P): CA 65.134 65.134 66.305 -1.171 RESID 104 (P): CB 30.549 30.549 31.607 -1.058 RESID 105 (D): N 116.469 116.469 116.040 0.429 RESID 105 (D): C 178.059 178.059 178.497 -0.438 RESID 105 (D): CA 56.868 56.868 56.890 -0.022 RESID 105 (D): CB 39.346 39.346 40.314 -0.968 RESID 105 (D): H 8.341 8.341 8.532 -0.191 RESID 106 (I): N 122.738 122.738 120.221 2.517 RESID 106 (I): C 178.111 178.111 178.021 0.090 RESID 106 (I): CA 63.250 63.250 62.882 0.368 RESID 106 (I): CB 36.749 36.749 36.822 -0.073 RESID 106 (I): H 7.443 7.443 7.509 -0.066 RESID 107 (K): N 119.677 119.677 120.412 -0.735 RESID 107 (K): C 178.667 178.667 178.993 -0.326 RESID 107 (K): CA 60.053 60.053 60.453 -0.399 RESID 107 (K): CB 33.061 33.061 32.404 0.657 RESID 107 (K): H 7.599 7.599 8.748 -1.149 RESID 108 (S): N 113.117 113.117 114.430 -1.313 RESID 108 (S): C 175.513 175.513 176.846 -1.333 RESID 108 (S): CA 61.857 61.857 61.906 -0.049 RESID 108 (S): CB 63.068 63.068 62.578 0.490 RESID 108 (S): H 8.470 8.470 7.957 0.513 RESID 109 (H): N 123.175 123.175 123.383 -0.208 RESID 109 (H): C 178.143 178.143 177.728 0.415 RESID 109 (H): CA 59.272 59.272 60.222 -0.950 RESID 109 (H): CB 29.880 29.880 30.075 -0.195 RESID 109 (H): H 7.991 7.991 7.684 0.307 RESID 110 (Y): N 115.595 115.595 117.366 -1.771 RESID 110 (Y): C 177.946 177.946 177.852 0.094 RESID 110 (Y): CA 63.475 63.475 61.213 2.262 RESID 110 (Y): CB 37.757 37.757 37.696 0.061 RESID 110 (Y): H 8.060 8.060 9.111 -1.051 RESID 111 (A): N 122.009 122.009 123.100 -1.091 RESID 111 (A): C 175.937 175.937 179.086 -3.149 RESID 111 (A): CA 55.194 55.194 54.480 0.714 RESID 111 (A): CB 17.798 17.798 17.770 0.028 RESID 111 (A): H 8.293 8.293 8.465 -0.172 RESID 112 (F): N 116.615 116.615 120.141 -3.526 RESID 112 (F): C 175.710 175.710 177.477 -1.767 RESID 112 (F): CA 61.706 61.706 61.065 0.641 RESID 112 (F): CB 38.140 38.140 38.791 -0.651 RESID 112 (F): H 7.589 7.589 8.109 -0.520 RESID 113 (R): N 113.262 113.262 118.492 -5.230 RESID 113 (R): C 179.471 179.471 178.333 1.138 RESID 113 (R): CA 58.196 58.196 59.076 -0.880 RESID 113 (R): CB 28.974 28.974 30.503 -1.529 RESID 113 (R): H 7.090 7.090 7.414 -0.324 RESID 114 (I): N 120.843 120.843 119.332 1.511 RESID 114 (I): C 176.198 176.198 177.716 -1.518 RESID 114 (I): CA 64.422 64.422 64.763 -0.341 RESID 114 (I): CB 35.688 35.688 38.354 -2.666 RESID 114 (I): H 7.703 7.703 7.635 0.068 RESID 115 (F): N 117.636 117.636 116.307 1.329 RESID 115 (F): C 173.157 173.157 176.046 -2.889 RESID 115 (F): CA 54.471 54.471 59.660 -5.189 RESID 115 (F): CB 35.927 35.927 38.630 -2.703 RESID 115 (F): H 7.185 7.185 8.596 -1.411 RESID 116 (D): N 118.365 118.365 119.869 -1.504 RESID 116 (D): C 176.437 176.437 177.730 -1.293 RESID 116 (D): CA 50.861 50.861 54.435 -3.575 RESID 116 (D): CB 37.014 37.014 40.141 -3.127 RESID 116 (D): H 6.856 6.856 7.355 -0.499 RESID 117 (F): N 121.864 121.864 127.945 -6.081 RESID 117 (F): C 176.620 176.620 175.541 1.079 RESID 117 (F): CA 62.410 62.410 61.460 0.950 RESID 117 (F): CB 39.254 39.254 39.404 -0.150 RESID 117 (F): H 7.462 7.462 7.972 -0.510 RESID 118 (D): N 114.866 114.866 115.297 -0.431 RESID 118 (D): C 176.206 176.206 176.076 0.130 RESID 118 (D): CA 52.534 52.534 55.537 -3.003 RESID 118 (D): CB 39.212 39.212 40.192 -0.980 RESID 118 (D): H 8.048 8.048 8.400 -0.352 RESID 119 (D): N 116.761 116.761 116.195 0.566 RESID 119 (D): C 175.386 175.386 176.092 -0.706 RESID 119 (D): CA 56.364 56.364 55.625 0.739 RESID 119 (D): CB 40.075 40.075 39.366 0.709 RESID 119 (D): H 8.144 8.144 7.907 0.237 RESID 120 (D): N 119.094 119.094 117.282 1.812 RESID 120 (D): C 178.404 178.404 177.327 1.077 RESID 120 (D): CA 53.933 53.933 54.826 -0.893 RESID 120 (D): CB 40.928 40.928 41.729 -0.801 RESID 120 (D): H 8.124 8.124 8.402 -0.278 RESID 121 (G): N 115.303 115.303 107.658 7.645 RESID 121 (G): C 173.571 173.571 173.961 -0.390 RESID 121 (G): CA 45.172 45.172 44.897 0.275 RESID 121 (G): H 10.971 10.971 8.737 2.234 RESID 122 (T): N 110.930 110.930 117.048 -6.118 RESID 122 (T): C 173.029 173.029 173.874 -0.845 RESID 122 (T): CA 59.944 59.944 62.428 -2.484 RESID 122 (T): CB 72.345 72.345 70.346 1.999 RESID 122 (T): H 7.728 7.728 8.020 -0.292 RESID 123 (L): N 125.508 125.508 123.141 2.367 RESID 123 (L): C 175.815 175.815 175.537 0.278 RESID 123 (L): CA 53.373 53.373 53.322 0.051 RESID 123 (L): CB 39.905 39.905 44.864 -4.959 RESID 123 (L): H 9.627 9.627 8.159 1.468 RESID 124 (N): N 123.904 123.904 120.590 3.314 RESID 124 (N): CA 49.532 49.532 51.346 -1.814 RESID 124 (N): CB 39.315 39.315 40.229 -0.914 RESID 124 (N): H 8.700 8.700 8.492 0.208 RESID 125 (R): C 178.331 178.331 178.582 -0.251 RESID 125 (R): CA 60.901 60.901 60.513 0.388 RESID 125 (R): CB 29.268 29.268 30.044 -0.777 RESID 126 (E): N 120.114 120.114 119.442 0.672 RESID 126 (E): C 179.537 179.537 179.256 0.281 RESID 126 (E): CA 59.291 59.291 59.260 0.031 RESID 126 (E): CB 27.994 27.994 29.223 -1.229 RESID 126 (E): H 7.679 7.679 8.595 -0.916 RESID 127 (D): N 122.009 122.009 120.365 1.644 RESID 127 (D): C 180.544 180.544 178.448 2.096 RESID 127 (D): CA 58.102 58.102 57.388 0.714 RESID 127 (D): CB 40.578 40.578 40.194 0.383 RESID 127 (D): H 8.242 8.242 9.272 -1.030 RESID 128 (L): C 178.251 178.251 178.882 -0.631 RESID 128 (L): CA 57.114 57.114 57.877 -0.763 RESID 128 (L): CB 41.148 41.148 41.775 -0.627 RESID 129 (S): N 116.324 116.324 113.549 2.775 RESID 129 (S): C 176.599 176.599 177.124 -0.525 RESID 129 (S): CA 61.113 61.113 61.349 -0.236 RESID 129 (S): CB 62.531 62.531 62.483 0.048 RESID 129 (S): H 8.293 8.293 7.857 0.436 RESID 130 (R): N 122.155 122.155 121.854 0.301 RESID 130 (R): C 179.087 179.087 178.480 0.607 RESID 130 (R): CA 58.961 58.961 58.676 0.285 RESID 130 (R): CB 27.751 27.751 30.280 -2.529 RESID 130 (R): H 7.590 7.590 7.698 -0.108 RESID 131 (L): N 122.447 122.447 121.860 0.587 RESID 131 (L): C 178.570 178.570 178.634 -0.064 RESID 131 (L): CA 58.854 58.854 58.340 0.514 RESID 131 (L): CB 41.661 41.661 42.295 -0.634 RESID 131 (L): H 8.307 8.307 7.905 0.402 RESID 132 (V): N 118.802 118.802 114.735 4.067 RESID 132 (V): C 178.948 178.948 176.996 1.952 RESID 132 (V): CA 66.493 66.493 66.323 0.170 RESID 132 (V): CB 30.693 30.693 31.781 -1.088 RESID 132 (V): H 8.438 8.438 8.521 -0.083 RESID 133 (N): N 119.677 119.677 119.383 0.294 RESID 133 (N): C 177.953 177.953 177.614 0.339 RESID 133 (N): CA 55.949 55.949 55.868 0.081 RESID 133 (N): CB 37.883 37.883 38.070 -0.187 RESID 133 (N): H 8.057 8.057 7.696 0.361 RESID 134 (C): N 118.219 118.219 119.133 -0.914 RESID 134 (C): C 176.122 176.122 177.429 -1.307 RESID 134 (C): CA 62.189 62.189 64.137 -1.948 RESID 134 (C): CB 26.929 26.929 27.522 -0.593 RESID 134 (C): H 7.851 7.851 7.996 -0.145 RESID 135 (L): N 117.782 117.782 119.000 -1.218 RESID 135 (L): C 178.231 178.231 179.153 -0.922 RESID 135 (L): CA 56.164 56.164 57.318 -1.154 RESID 135 (L): CB 41.312 41.312 41.757 -0.445 RESID 135 (L): H 7.691 7.691 7.774 -0.083 RESID 136 (T): N 109.763 109.763 113.838 -4.075 RESID 136 (T): C 175.724 175.724 175.285 0.439 RESID 136 (T): CA 62.297 62.297 65.550 -3.253 RESID 136 (T): CB 69.800 69.800 69.222 0.577 RESID 136 (T): H 7.785 7.785 7.847 -0.062 RESID 137 (G): N 110.638 110.638 108.470 2.168 RESID 137 (G): C 174.231 174.231 172.414 1.817 RESID 137 (G): CA 45.190 45.190 44.752 0.438 RESID 137 (G): H 7.797 7.797 7.753 0.044 RESID 138 (E): N 120.260 120.260 122.682 -2.422 RESID 138 (E): C 177.043 177.043 177.795 -0.752 RESID 138 (E): CA 56.487 56.487 57.679 -1.192 RESID 138 (E): CB 29.716 29.716 29.997 -0.281 RESID 138 (E): H 8.239 8.239 7.740 0.499 RESID 139 (G): N 109.909 109.909 112.214 -2.305 RESID 139 (G): C 174.400 174.400 173.183 1.217 RESID 139 (G): CA 45.005 45.005 44.926 0.079 RESID 139 (G): H 8.221 8.221 8.783 -0.562 RESID 141 (D): C 176.480 176.480 176.696 -0.216 RESID 141 (D): CA 54.640 54.640 54.889 -0.249 RESID 141 (D): CB 40.384 40.384 41.081 -0.697 RESID 142 (T): N 112.242 112.242 113.224 -0.982 RESID 142 (T): C 174.251 174.251 174.827 -0.576 RESID 142 (T): CA 61.436 61.436 62.280 -0.844 RESID 142 (T): CB 69.364 69.364 69.282 0.082 RESID 142 (T): H 7.585 7.585 7.725 -0.140 RESID 143 (R): N 123.467 123.467 119.923 3.544 RESID 143 (R): C 176.360 176.360 175.321 1.039 RESID 143 (R): CA 55.734 55.734 57.112 -1.378 RESID 143 (R): CB 29.933 29.933 28.739 1.194 RESID 143 (R): H 7.833 7.833 8.450 -0.617 RESID 144 (L): N 124.342 124.342 122.883 1.459 RESID 144 (L): C 177.614 177.614 175.653 1.961 RESID 144 (L): CA 54.335 54.335 53.178 1.157 RESID 144 (L): CB 42.518 42.518 45.653 -3.135 RESID 144 (L): H 8.377 8.377 8.138 0.239 RESID 145 (S): N 119.385 119.385 117.218 2.167 RESID 145 (S): C 174.748 174.748 173.588 1.160 RESID 145 (S): CA 57.132 57.132 59.486 -2.353 RESID 145 (S): CB 64.882 64.882 63.670 1.212 RESID 145 (S): H 8.935 8.935 8.370 0.565 RESID 147 (S): C 177.296 177.296 176.174 1.122 RESID 147 (S): CA 60.665 60.665 61.087 -0.422 RESID 147 (S): CB 62.108 62.108 62.477 -0.369 RESID 148 (E): N 124.488 124.488 121.170 3.318 RESID 148 (E): C 179.525 179.525 178.710 0.815 RESID 148 (E): CA 58.639 58.639 58.862 -0.223 RESID 148 (E): CB 29.607 29.607 28.946 0.661 RESID 148 (E): H 7.645 7.645 8.448 -0.803 RESID 149 (M): N 120.260 120.260 119.766 0.494 RESID 149 (M): C 177.117 177.117 177.840 -0.723 RESID 149 (M): CA 58.501 58.501 56.953 1.548 RESID 149 (M): CB 31.418 31.418 32.242 -0.824 RESID 149 (M): H 8.630 8.630 8.034 0.596 RESID 150 (K): N 119.239 119.239 120.007 -0.768 RESID 150 (K): C 178.012 178.012 178.806 -0.794 RESID 150 (K): CA 59.607 59.607 59.740 -0.133 RESID 150 (K): CB 31.378 31.378 32.329 -0.951 RESID 150 (K): H 7.733 7.733 7.924 -0.191 RESID 151 (Q): N 116.907 116.907 116.971 -0.064 RESID 151 (Q): C 178.172 178.172 178.483 -0.311 RESID 151 (Q): CA 58.316 58.316 57.557 0.759 RESID 151 (Q): CB 28.107 28.107 28.269 -0.162 RESID 151 (Q): H 7.513 7.513 7.747 -0.234 RESID 152 (L): N 120.989 120.989 122.798 -1.809 RESID 152 (L): C 179.226 179.226 178.568 0.658 RESID 152 (L): CA 58.150 58.150 58.160 -0.010 RESID 152 (L): CB 40.993 40.993 41.684 -0.691 RESID 152 (L): H 7.819 7.819 7.635 0.184 RESID 153 (I): N 119.823 119.823 118.697 1.126 RESID 153 (I): C 177.893 177.893 178.465 -0.572 RESID 153 (I): CA 65.309 65.309 63.868 1.441 RESID 153 (I): CB 36.866 36.866 36.212 0.654 RESID 153 (I): H 8.210 8.210 7.689 0.521 RESID 154 (D): N 120.114 120.114 120.831 -0.717 RESID 154 (D): C 179.605 179.605 178.995 0.610 RESID 154 (D): CA 57.453 57.453 57.548 -0.095 RESID 154 (D): CB 38.949 38.949 39.970 -1.021 RESID 154 (D): H 8.581 8.581 8.020 0.561 RESID 155 (N): N 120.114 120.114 118.512 1.602 RESID 155 (N): C 177.813 177.813 177.960 -0.147 RESID 155 (N): CA 56.164 56.164 55.814 0.350 RESID 155 (N): CB 38.068 38.068 38.370 -0.302 RESID 155 (N): H 8.150 8.150 8.084 0.066 RESID 156 (I): N 122.301 122.301 121.533 0.768 RESID 156 (I): C 180.182 180.182 178.040 2.142 RESID 156 (I): CA 65.202 65.202 65.775 -0.573 RESID 156 (I): CB 37.516 37.516 38.033 -0.517 RESID 156 (I): H 8.360 8.360 7.943 0.417 RESID 157 (L): N 121.864 121.864 120.253 1.611 RESID 157 (L): C 178.859 178.859 179.311 -0.452 RESID 157 (L): CA 58.101 58.101 58.214 -0.113 RESID 157 (L): CB 40.133 40.133 41.558 -1.425 RESID 157 (L): H 8.283 8.283 8.453 -0.170 RESID 158 (E): N 120.843 120.843 119.051 1.792 RESID 158 (E): C 179.062 179.062 179.312 -0.250 RESID 158 (E): CA 59.184 59.184 59.309 -0.125 RESID 158 (E): CB 28.687 28.687 29.630 -0.942 RESID 158 (E): H 8.465 8.465 8.005 0.460 RESID 159 (E): N 114.574 114.574 117.971 -3.397 RESID 159 (E): C 178.090 178.090 177.847 0.243 RESID 159 (E): CA 57.544 57.544 58.439 -0.895 RESID 159 (E): CB 30.115 30.115 29.734 0.381 RESID 159 (E): H 7.651 7.651 8.127 -0.476 RESID 160 (S): N 110.492 110.492 113.191 -2.699 RESID 160 (S): C 174.309 174.309 174.622 -0.313 RESID 160 (S): CA 59.252 59.252 60.156 -0.904 RESID 160 (S): CB 65.311 65.311 64.168 1.143 RESID 160 (S): H 7.670 7.670 8.082 -0.412 RESID 161 (D): N 120.551 120.551 120.767 -0.216 RESID 161 (D): C 177.190 177.190 175.978 1.212 RESID 161 (D): CA 52.417 52.417 54.306 -1.889 RESID 161 (D): CB 38.955 38.955 41.785 -2.830 RESID 161 (D): H 8.437 8.437 8.037 0.400 RESID 162 (I): N 126.820 126.820 119.844 6.976 RESID 162 (I): C 177.878 177.878 176.351 1.527 RESID 162 (I): CA 63.556 63.556 62.917 0.639 RESID 162 (I): CB 37.099 37.099 38.878 -1.779 RESID 162 (I): H 7.588 7.588 8.250 -0.662 RESID 163 (D): N 116.615 116.615 117.981 -1.366 RESID 163 (D): C 176.171 176.171 176.492 -0.321 RESID 163 (D): CA 53.253 53.253 54.924 -1.671 RESID 163 (D): CB 38.780 38.780 40.060 -1.280 RESID 163 (D): H 8.247 8.247 8.316 -0.069 RESID 164 (R): N 115.303 115.303 115.141 0.162 RESID 164 (R): C 176.086 176.086 175.737 0.349 RESID 164 (R): CA 56.538 56.538 56.951 -0.413 RESID 164 (R): CB 25.527 25.527 28.614 -3.087 RESID 164 (R): H 7.597 7.597 8.236 -0.639 RESID 165 (D): N 120.551 120.551 116.428 4.123 RESID 165 (D): C 177.731 177.731 177.430 0.301 RESID 165 (D): CA 53.636 53.636 55.326 -1.690 RESID 165 (D): CB 40.311 40.311 40.398 -0.087 RESID 165 (D): H 8.603 8.603 8.248 0.355 RESID 166 (G): N 114.283 114.283 106.888 7.395 RESID 166 (G): C 173.220 173.220 173.752 -0.532 RESID 166 (G): CA 44.931 44.931 45.349 -0.418 RESID 166 (G): H 10.434 10.434 8.778 1.656 RESID 167 (T): N 110.201 110.201 111.177 -0.976 RESID 167 (T): C 173.793 173.793 173.007 0.786 RESID 167 (T): CA 59.054 59.054 60.652 -1.598 RESID 167 (T): CB 72.483 72.483 72.153 0.330 RESID 167 (T): H 8.087 8.087 8.418 -0.331 RESID 168 (I): N 124.779 124.779 122.966 1.813 RESID 168 (I): C 175.685 175.685 174.896 0.789 RESID 168 (I): CA 59.077 59.077 60.188 -1.111 RESID 168 (I): CB 38.406 38.406 40.857 -2.451 RESID 168 (I): H 9.275 9.275 8.169 1.106 RESID 169 (N): N 109.180 109.180 125.028 -15.848 RESID 169 (N): C 175.095 175.095 175.965 -0.870 RESID 169 (N): CA 50.952 50.952 51.772 -0.820 RESID 169 (N): CB 38.206 38.206 39.485 -1.279 RESID 169 (N): H 9.154 9.154 8.233 0.921 RESID 170 (L): N 120.697 120.697 119.630 1.067 RESID 170 (L): C 178.160 178.160 178.112 0.048 RESID 170 (L): CA 58.382 58.382 58.190 0.192 RESID 170 (L): CB 40.478 40.478 41.544 -1.066 RESID 170 (L): H 8.162 8.162 8.341 -0.179 RESID 171 (S): N 114.283 114.283 114.166 0.117 RESID 171 (S): C 178.124 178.124 176.954 1.170 RESID 171 (S): CA 60.901 60.901 61.487 -0.586 RESID 171 (S): CB 62.358 62.358 62.434 -0.076 RESID 171 (S): H 7.812 7.812 7.971 -0.159 RESID 172 (E): N 124.050 124.050 121.872 2.178 RESID 172 (E): C 179.334 179.334 178.879 0.455 RESID 172 (E): CA 58.842 58.842 59.063 -0.221 RESID 172 (E): CB 28.784 28.784 29.545 -0.761 RESID 172 (E): H 8.540 8.540 9.116 -0.576 RESID 173 (F): N 121.864 121.864 121.028 0.836 RESID 173 (F): C 176.340 176.340 177.215 -0.875 RESID 173 (F): CA 61.172 61.172 61.399 -0.227 RESID 173 (F): CB 39.661 39.661 39.256 0.405 RESID 173 (F): H 8.738 8.738 8.416 0.322 RESID 174 (Q): N 117.198 117.198 118.872 -1.674 RESID 174 (Q): C 178.868 178.868 177.441 1.427 RESID 174 (Q): CA 59.069 59.069 59.123 -0.054 RESID 174 (Q): CB 27.520 27.520 28.663 -1.143 RESID 174 (Q): H 8.912 8.912 7.964 0.948 RESID 175 (H): N 120.697 120.697 118.605 2.092 RESID 175 (H): C 177.236 177.236 178.322 -1.086 RESID 175 (H): CA 59.715 59.715 58.966 0.749 RESID 175 (H): CB 29.579 29.579 29.838 -0.259 RESID 175 (H): H 8.165 8.165 7.402 0.763 RESID 176 (V): N 117.927 117.927 119.719 -1.792 RESID 176 (V): C 178.749 178.749 178.800 -0.051 RESID 176 (V): CA 65.632 65.632 66.207 -0.575 RESID 176 (V): CB 30.616 30.616 31.463 -0.847 RESID 176 (V): H 7.654 7.654 8.243 -0.589 RESID 177 (I): N 117.636 117.636 117.840 -0.204 RESID 177 (I): C 178.331 178.331 176.450 1.881 RESID 177 (I): CA 62.512 62.512 63.925 -1.413 RESID 177 (I): CB 35.259 35.259 37.072 -1.813 RESID 177 (I): H 7.540 7.540 7.599 -0.059 RESID 178 (S): C 174.450 174.450 174.993 -0.543 RESID 178 (S): CA 60.450 60.450 58.348 2.102 RESID 178 (S): CB 62.849 62.849 63.269 -0.420 RESID 179 (R): N 118.073 118.073 122.145 -4.072 RESID 179 (R): C 176.778 176.778 175.575 1.203 RESID 179 (R): CA 55.196 55.196 56.991 -1.795 RESID 179 (R): CB 29.291 29.291 31.701 -2.410 RESID 179 (R): H 6.975 6.975 7.602 -0.627 RESID 180 (S): N 117.927 117.927 113.832 4.095 RESID 180 (S): CA 55.949 55.949 56.165 -0.216 RESID 180 (S): CB 63.786 63.786 65.203 -1.417 RESID 180 (S): H 7.391 7.391 7.655 -0.264 RESID 183 (F): C 176.466 176.466 177.995 -1.529 RESID 183 (F): CA 57.576 57.576 61.429 -3.853 RESID 183 (F): CB 39.466 39.466 38.434 1.032 RESID 184 (A): N 123.904 123.904 121.745 2.159 RESID 184 (A): CA 55.030 55.030 55.018 0.012 RESID 184 (A): CB 18.190 18.190 18.416 -0.226 RESID 184 (A): H 8.032 8.032 7.694 0.338 RESID 188 (K): C 175.805 175.805 176.317 -0.512 RESID 188 (K): CA 56.150 56.150 59.383 -3.232 RESID 188 (K): CB 31.554 31.554 32.867 -1.313 RESID 189 (I): N 122.155 122.155 117.724 4.431 RESID 189 (I): C 175.725 175.725 174.801 0.924 RESID 189 (I): CA 60.541 60.541 59.986 0.555 RESID 189 (I): CB 37.939 37.939 38.645 -0.706 RESID 189 (I): H 7.940 7.940 8.073 -0.133 RESID 190 (V): N 125.945 125.945 124.753 1.192 RESID 190 (V): C 174.938 174.938 174.553 0.385 RESID 190 (V): CA 61.870 61.870 61.809 0.061 RESID 190 (V): CB 31.892 31.892 33.955 -2.063 RESID 190 (V): H 8.076 8.076 8.472 -0.396 N HA C CA CB H RESID 10 (K): ----- ----- 1.150 1.478 -0.454 ----- RESID 11 (E): 0.685 ----- 0.420 0.829 -0.661 0.708 RESID 12 (L): 1.657 ----- -0.109 -0.413 -0.533 -0.329 RESID 13 (L): -0.865 ----- 0.953 -0.098 -0.041 0.714 RESID 14 (A): -0.723 ----- 0.348 -0.167 -0.383 0.228 RESID 15 (E): 0.895 ----- 0.646 0.035 -1.130 -0.114 RESID 16 (Y): -0.815 ----- 0.396 -0.315 -1.126 0.921 RESID 17 (Q): 2.714 ----- -0.226 0.392 0.184 0.434 RESID 18 (D): -2.802 ----- 0.381 -1.027 -0.350 -0.153 RESID 19 (L): -2.380 ----- 0.488 0.789 0.875 -1.102 RESID 20 (T): -4.693 ----- -2.279 -2.376 0.842 -0.756 RESID 21 (F): -4.211 ----- 0.151 -1.227 -2.707 -0.171 RESID 22 (L): -0.451 ----- -0.124 0.017 2.087 -0.395 RESID 23 (T): -7.488 ----- 1.106 -1.746 1.292 0.336 RESID 24 (K): 1.670 ----- -0.401 3.209 -2.165 0.283 RESID 25 (Q): -5.079 ----- 1.164 -0.129 -1.480 -0.117 RESID 26 (E): -0.604 ----- 0.296 -0.359 0.761 -0.353 RESID 27 (I): 4.622 ----- -0.532 2.415 0.329 0.806 RESID 28 (L): -1.986 ----- 1.830 -0.100 -0.960 0.289 RESID 29 (L): 1.437 ----- 0.488 0.064 -0.755 -0.267 RESID 30 (A): 1.130 ----- 0.414 -0.065 0.017 0.132 RESID 31 (H): -0.804 ----- 0.039 2.104 0.531 0.319 RESID 32 (R): 2.381 ----- 0.841 0.307 -0.998 0.162 RESID 33 (R): -0.288 ----- -0.315 -0.062 -0.835 0.789 RESID 34 (F): 3.953 ----- 0.279 1.151 1.093 0.455 RESID 35 (C): -4.177 ----- 0.181 2.701 -0.308 0.455 RESID 36 (E): -3.372 ----- -0.388 -0.907 -0.719 -0.331 RESID 37 (L): -0.344 ----- -0.544 -1.713 -1.410 -0.185 RESID 38 (L): 0.168 ----- 0.516 0.237 -1.886 -0.330 RESID 40 (Q): ----- ----- -0.541 0.245 -0.444 ----- RESID 41 (E): -0.835 ----- -0.720 -0.112 -1.394 0.725 RESID 42 (Q): 1.443 ----- -1.901 -0.320 0.917 0.284 RESID 43 (R): -3.997 ----- 0.044 0.027 -1.208 -0.391 RESID 44 (S): -1.294 ----- -0.447 -1.292 0.261 -0.313 RESID 45 (V): ----- ----- 0.676 1.889 -1.528 ----- RESID 46 (E): -0.312 ----- 1.386 0.590 -0.967 0.073 RESID 47 (S): 0.974 ----- 2.439 0.352 -1.445 0.012 RESID 48 (S): 1.971 ----- 0.342 -0.096 -0.052 0.845 RESID 49 (L): 0.427 ----- -1.122 -0.430 -2.189 -0.944 RESID 50 (R): -1.610 ----- 0.019 -1.549 -0.272 -0.465 RESID 51 (A): 2.284 ----- 0.907 1.155 0.036 -0.502 RESID 52 (Q): -1.189 ----- 0.025 -1.358 -0.004 -0.093 RESID 53 (V): 3.583 ----- -0.099 0.064 0.349 0.961 RESID 54 (P): ----- ----- 0.838 -1.206 0.076 ----- RESID 55 (F): -4.041 ----- 0.392 -4.849 -3.180 -1.250 RESID 56 (E): 0.334 ----- 1.085 0.544 0.107 0.463 RESID 57 (Q): -2.515 ----- -0.022 -0.981 0.794 -0.774 RESID 58 (I): 1.710 ----- -1.171 -1.488 -1.014 -0.220 RESID 59 (L): -1.484 ----- -0.211 0.506 -0.830 0.522 RESID 60 (S): -3.357 ----- -0.023 -1.776 0.942 -0.310 RESID 61 (L): 1.556 ----- 2.110 1.601 -2.450 0.427 RESID 62 (P): ----- ----- 0.239 0.700 -0.877 ----- RESID 63 (E): -1.975 ----- -2.823 0.300 -1.402 1.552 RESID 64 (L): -3.067 ----- -0.989 -2.208 2.218 -0.449 RESID 65 (K): -1.609 ----- -0.982 0.996 -0.902 0.430 RESID 66 (A): ----- ----- -0.614 -2.654 -0.641 ----- RESID 67 (N): 5.609 ----- 1.868 0.748 1.737 0.530 RESID 68 (P): ----- ----- 1.173 -0.355 -0.268 ----- RESID 69 (F): 2.727 ----- 0.933 -0.223 0.148 1.244 RESID 70 (K): -1.834 ----- -1.886 0.193 -0.898 -0.642 RESID 71 (E): 0.520 ----- -0.006 1.181 -1.197 -0.043 RESID 72 (R): 0.131 ----- -0.860 -2.510 -1.613 -0.191 RESID 73 (I): -2.243 ----- -0.319 0.403 -0.690 -0.505 RESID 74 (C): -2.129 ----- -2.249 2.630 -1.998 -0.656 RESID 75 (R): -5.685 ----- 0.457 -0.135 -0.754 -0.534 RESID 76 (V): -0.820 ----- -0.360 -0.797 -0.907 0.101 RESID 77 (F): -3.407 ----- -1.151 0.039 -1.285 -0.829 RESID 78 (S): -0.517 ----- 3.287 0.287 -0.665 -1.083 RESID 79 (T): 5.139 ----- 2.217 -0.072 -2.501 1.211 RESID 80 (S): -0.046 ----- 2.876 -0.318 -0.380 -0.045 RESID 81 (P): ----- ----- 1.148 1.188 -0.652 ----- RESID 82 (A): -1.963 ----- 0.568 0.068 -1.536 -0.151 RESID 83 (K): 0.804 ----- 0.110 -0.943 -1.338 -0.131 RESID 84 (D): -1.676 ----- 0.088 -1.976 -0.369 -0.571 RESID 85 (S): 0.352 ----- -0.239 0.112 -0.767 -0.164 RESID 86 (L): 0.714 ----- 0.827 0.319 -2.103 1.152 RESID 87 (S): 0.707 ----- -0.672 -0.027 0.762 -0.637 RESID 88 (F): -2.048 ----- 0.359 1.872 -0.551 0.768 RESID 89 (E): -3.536 ----- 0.052 1.146 -0.549 1.187 RESID 90 (D): 1.250 ----- -1.099 -0.215 1.323 -0.252 RESID 91 (F): 0.719 ----- -0.925 -1.693 -0.069 0.281 RESID 92 (L): -2.131 ----- 1.224 -0.899 -1.399 0.379 RESID 93 (D): 0.853 ----- -1.598 -0.563 -0.782 -0.841 RESID 94 (L): 1.360 ----- -0.485 0.076 -0.436 -0.317 RESID 95 (L): -3.129 ----- 2.112 -0.672 -1.041 0.411 RESID 96 (S): 1.521 ----- -0.699 ----- ----- 0.287 RESID 97 (V): -2.086 ----- -1.233 -0.908 -1.621 -0.886 RESID 98 (F): -1.367 ----- -0.185 1.108 -0.178 -0.988 RESID 99 (S): 0.001 ----- 1.738 -2.410 -0.395 -0.441 RESID 100 (D): ----- ----- -0.244 0.940 -2.365 ----- RESID 101 (T): -5.217 ----- -0.421 -2.759 -0.426 0.270 RESID 102 (A): -0.685 ----- 0.350 -0.533 0.698 -0.600 RESID 103 (T): -4.516 ----- -0.332 0.136 -1.574 -1.595 RESID 104 (P): ----- ----- -0.015 -1.171 -1.058 ----- RESID 105 (D): 0.429 ----- -0.438 -0.022 -0.968 -0.191 RESID 106 (I): 2.517 ----- 0.090 0.368 -0.073 -0.066 RESID 107 (K): -0.735 ----- -0.326 -0.399 0.657 -1.149 RESID 108 (S): -1.313 ----- -1.333 -0.049 0.490 0.513 RESID 109 (H): -0.208 ----- 0.415 -0.950 -0.195 0.307 RESID 110 (Y): -1.771 ----- 0.094 2.262 0.061 -1.051 RESID 111 (A): -1.091 ----- -3.149 0.714 0.028 -0.172 RESID 112 (F): -3.526 ----- -1.767 0.641 -0.651 -0.520 RESID 113 (R): -5.230 ----- 1.138 -0.880 -1.529 -0.324 RESID 114 (I): 1.511 ----- -1.518 -0.341 -2.666 0.068 RESID 115 (F): 1.329 ----- -2.889 -5.189 -2.703 -1.411 RESID 116 (D): -1.504 ----- -1.293 -3.575 -3.127 -0.499 RESID 117 (F): -6.081 ----- 1.079 0.950 -0.150 -0.510 RESID 118 (D): -0.431 ----- 0.130 -3.003 -0.980 -0.352 RESID 119 (D): 0.566 ----- -0.706 0.739 0.709 0.237 RESID 120 (D): 1.812 ----- 1.077 -0.893 -0.801 -0.278 RESID 121 (G): 7.645 ----- -0.390 0.275 ----- 2.234 RESID 122 (T): -6.118 ----- -0.845 -2.484 1.999 -0.292 RESID 123 (L): 2.367 ----- 0.278 0.051 -4.959 1.468 RESID 124 (N): 3.314 ----- ----- -1.814 -0.914 0.208 RESID 125 (R): ----- ----- -0.251 0.388 -0.777 ----- RESID 126 (E): 0.672 ----- 0.281 0.031 -1.229 -0.916 RESID 127 (D): 1.644 ----- 2.096 0.714 0.383 -1.030 RESID 128 (L): ----- ----- -0.631 -0.763 -0.627 ----- RESID 129 (S): 2.775 ----- -0.525 -0.236 0.048 0.436 RESID 130 (R): 0.301 ----- 0.607 0.285 -2.529 -0.108 RESID 131 (L): 0.587 ----- -0.064 0.514 -0.634 0.402 RESID 132 (V): 4.067 ----- 1.952 0.170 -1.088 -0.083 RESID 133 (N): 0.294 ----- 0.339 0.081 -0.187 0.361 RESID 134 (C): -0.914 ----- -1.307 -1.948 -0.593 -0.145 RESID 135 (L): -1.218 ----- -0.922 -1.154 -0.445 -0.083 RESID 136 (T): -4.075 ----- 0.439 -3.253 0.577 -0.062 RESID 137 (G): 2.168 ----- 1.817 0.438 ----- 0.044 RESID 138 (E): -2.422 ----- -0.752 -1.192 -0.281 0.499 RESID 139 (G): -2.305 ----- 1.217 0.079 ----- -0.562 RESID 141 (D): ----- ----- -0.216 -0.249 -0.697 ----- RESID 142 (T): -0.982 ----- -0.576 -0.844 0.082 -0.140 RESID 143 (R): 3.544 ----- 1.039 -1.378 1.194 -0.617 RESID 144 (L): 1.459 ----- 1.961 1.157 -3.135 0.239 RESID 145 (S): 2.167 ----- 1.160 -2.353 1.212 0.565 RESID 147 (S): ----- ----- 1.122 -0.422 -0.369 ----- RESID 148 (E): 3.318 ----- 0.815 -0.223 0.661 -0.803 RESID 149 (M): 0.494 ----- -0.723 1.548 -0.824 0.596 RESID 150 (K): -0.768 ----- -0.794 -0.133 -0.951 -0.191 RESID 151 (Q): -0.064 ----- -0.311 0.759 -0.162 -0.234 RESID 152 (L): -1.809 ----- 0.658 -0.010 -0.691 0.184 RESID 153 (I): 1.126 ----- -0.572 1.441 0.654 0.521 RESID 154 (D): -0.717 ----- 0.610 -0.095 -1.021 0.561 RESID 155 (N): 1.602 ----- -0.147 0.350 -0.302 0.066 RESID 156 (I): 0.768 ----- 2.142 -0.573 -0.517 0.417 RESID 157 (L): 1.611 ----- -0.452 -0.113 -1.425 -0.170 RESID 158 (E): 1.792 ----- -0.250 -0.125 -0.942 0.460 RESID 159 (E): -3.397 ----- 0.243 -0.895 0.381 -0.476 RESID 160 (S): -2.699 ----- -0.313 -0.904 1.143 -0.412 RESID 161 (D): -0.216 ----- 1.212 -1.889 -2.830 0.400 RESID 162 (I): 6.976 ----- 1.527 0.639 -1.779 -0.662 RESID 163 (D): -1.366 ----- -0.321 -1.671 -1.280 -0.069 RESID 164 (R): 0.162 ----- 0.349 -0.413 -3.087 -0.639 RESID 165 (D): 4.123 ----- 0.301 -1.690 -0.087 0.355 RESID 166 (G): 7.395 ----- -0.532 -0.418 ----- 1.656 RESID 167 (T): -0.976 ----- 0.786 -1.598 0.330 -0.331 RESID 168 (I): 1.813 ----- 0.789 -1.111 -2.451 1.106 RESID 169 (N): -15.848 ----- -0.870 -0.820 -1.279 0.921 RESID 170 (L): 1.067 ----- 0.048 0.192 -1.066 -0.179 RESID 171 (S): 0.117 ----- 1.170 -0.586 -0.076 -0.159 RESID 172 (E): 2.178 ----- 0.455 -0.221 -0.761 -0.576 RESID 173 (F): 0.836 ----- -0.875 -0.227 0.405 0.322 RESID 174 (Q): -1.674 ----- 1.427 -0.054 -1.143 0.948 RESID 175 (H): 2.092 ----- -1.086 0.749 -0.259 0.763 RESID 176 (V): -1.792 ----- -0.051 -0.575 -0.847 -0.589 RESID 177 (I): -0.204 ----- 1.881 -1.413 -1.813 -0.059 RESID 178 (S): ----- ----- -0.543 2.102 -0.420 ----- RESID 179 (R): -4.072 ----- 1.203 -1.795 -2.410 -0.627 RESID 180 (S): 4.095 ----- ----- -0.216 -1.417 -0.264 RESID 183 (F): ----- ----- -1.529 -3.853 1.032 ----- RESID 184 (A): 2.159 ----- ----- 0.012 -0.226 0.338 RESID 188 (K): ----- ----- -0.512 -3.232 -1.313 ----- RESID 189 (I): 4.431 ----- 0.924 0.555 -0.706 -0.133 RESID 190 (V): 1.192 ----- 0.385 0.061 -2.063 -0.396 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 157 Average Difference: 0.277 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 171 Average Difference: -0.101 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 173 Average Difference: 0.310 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 169 Average Difference: 0.641 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 157 Average Difference: 0.013 +/- 0.632 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 119.861 -2.808 RESID 9 (S): C 174.637 174.637 175.266 -0.629 RESID 9 (S): CA 57.078 57.078 57.438 -0.360 RESID 9 (S): CB 64.513 64.513 65.162 -0.649 RESID 9 (S): H 7.690 7.690 8.142 -0.452 RESID 10 (K): C 178.968 178.968 178.160 0.808 RESID 10 (K): CA 59.051 59.051 58.213 0.838 RESID 10 (K): CB 31.337 31.337 32.021 -0.684 RESID 11 (E): N 120.114 120.114 119.593 0.521 RESID 11 (E): C 178.968 178.968 178.607 0.361 RESID 11 (E): CA 59.607 59.607 58.687 0.920 RESID 11 (E): CB 27.967 27.967 28.680 -0.713 RESID 11 (E): H 8.720 8.720 7.981 0.739 RESID 12 (L): N 122.738 122.738 121.228 1.510 RESID 12 (L): C 178.749 178.749 179.025 -0.276 RESID 12 (L): CA 57.025 57.025 57.486 -0.460 RESID 12 (L): CB 41.114 41.114 41.696 -0.582 RESID 12 (L): H 7.613 7.613 7.939 -0.326 RESID 13 (L): N 118.510 118.510 118.997 -0.487 RESID 13 (L): C 178.788 178.788 177.722 1.066 RESID 13 (L): CA 57.670 57.670 57.776 -0.106 RESID 13 (L): CB 41.049 41.049 41.311 -0.262 RESID 13 (L): H 8.252 8.252 7.491 0.761 RESID 14 (A): N 119.968 119.968 120.456 -0.488 RESID 14 (A): C 180.023 180.023 179.531 0.492 RESID 14 (A): CA 54.542 54.542 54.792 -0.250 RESID 14 (A): CB 17.430 17.430 17.843 -0.413 RESID 14 (A): H 7.664 7.664 7.839 -0.175 RESID 15 (E): N 119.239 119.239 117.848 1.391 RESID 15 (E): C 179.326 179.326 178.047 1.279 RESID 15 (E): CA 58.639 58.639 58.763 -0.124 RESID 15 (E): CB 28.443 28.443 29.451 -1.008 RESID 15 (E): H 7.501 7.501 7.590 -0.089 RESID 16 (Y): N 117.053 117.053 117.772 -0.719 RESID 16 (Y): C 178.868 178.868 178.292 0.576 RESID 16 (Y): CA 60.037 60.037 60.630 -0.593 RESID 16 (Y): CB 37.352 37.352 38.357 -1.005 RESID 16 (Y): H 8.156 8.156 7.246 0.910 RESID 17 (Q): N 121.718 121.718 118.908 2.810 RESID 17 (Q): C 176.938 176.938 177.283 -0.345 RESID 17 (Q): CA 58.531 58.531 57.953 0.578 RESID 17 (Q): CB 28.512 28.512 28.442 0.070 RESID 17 (Q): H 8.287 8.287 7.720 0.567 RESID 18 (D): N 117.636 117.636 120.385 -2.749 RESID 18 (D): C 177.336 177.336 177.206 0.130 RESID 18 (D): CA 55.593 55.593 56.780 -1.187 RESID 18 (D): CB 40.563 40.563 40.946 -0.383 RESID 18 (D): H 7.448 7.448 7.548 -0.100 RESID 19 (L): N 117.782 117.782 119.639 -1.857 RESID 19 (L): C 176.938 176.938 176.490 0.448 RESID 19 (L): CA 55.538 55.538 54.715 0.823 RESID 19 (L): CB 42.930 42.930 42.087 0.843 RESID 19 (L): H 7.444 7.444 8.533 -1.089 RESID 20 (T): N 109.763 109.763 114.628 -4.865 RESID 20 (T): C 173.096 173.096 175.443 -2.347 RESID 20 (T): CA 60.145 60.145 62.738 -2.593 RESID 20 (T): CB 71.461 71.461 70.645 0.815 RESID 20 (T): H 7.348 7.348 8.027 -0.679 RESID 21 (F): N 117.490 117.490 121.663 -4.173 RESID 21 (F): C 175.465 175.465 175.268 0.197 RESID 21 (F): CA 56.810 56.810 58.178 -1.368 RESID 21 (F): CB 37.305 37.305 40.074 -2.769 RESID 21 (F): H 7.686 7.686 7.777 -0.091 RESID 22 (L): N 120.260 120.260 120.506 -0.246 RESID 22 (L): C 177.017 177.017 177.031 -0.014 RESID 22 (L): CA 54.012 54.012 53.872 0.140 RESID 22 (L): CB 43.157 43.157 41.088 2.069 RESID 22 (L): H 7.350 7.350 7.746 -0.396 RESID 23 (T): N 111.076 111.076 118.485 -7.409 RESID 23 (T): C 176.002 176.002 174.799 1.203 RESID 23 (T): CA 60.468 60.468 62.243 -1.775 RESID 23 (T): CB 71.212 71.212 69.921 1.291 RESID 23 (T): H 8.666 8.666 8.245 0.421 RESID 24 (K): N 120.260 120.260 118.669 1.591 RESID 24 (K): C 178.231 178.231 178.627 -0.396 RESID 24 (K): CA 60.549 60.549 57.448 3.101 RESID 24 (K): CB 31.418 31.418 33.513 -2.095 RESID 24 (K): H 8.598 8.598 8.260 0.338 RESID 25 (Q): N 116.324 116.324 121.405 -5.081 RESID 25 (Q): C 179.047 179.047 178.078 0.969 RESID 25 (Q): CA 58.961 58.961 59.254 -0.293 RESID 25 (Q): CB 27.273 27.273 28.640 -1.367 RESID 25 (Q): H 8.390 8.390 8.539 -0.149 RESID 26 (E): N 119.677 119.677 120.035 -0.358 RESID 26 (E): C 179.804 179.804 179.399 0.405 RESID 26 (E): CA 59.069 59.069 59.410 -0.341 RESID 26 (E): CB 30.325 30.325 29.541 0.784 RESID 26 (E): H 7.644 7.644 7.943 -0.299 RESID 27 (I): N 123.613 123.613 119.329 4.284 RESID 27 (I): C 177.634 177.634 178.130 -0.496 RESID 27 (I): CA 65.309 65.309 62.722 2.587 RESID 27 (I): CB 37.072 37.072 36.712 0.360 RESID 27 (I): H 8.344 8.344 7.553 0.791 RESID 28 (L): N 120.697 120.697 122.450 -1.753 RESID 28 (L): C 180.620 180.620 178.849 1.771 RESID 28 (L): CA 58.101 58.101 58.144 -0.043 RESID 28 (L): CB 40.746 40.746 41.688 -0.942 RESID 28 (L): H 8.046 8.046 8.141 -0.095 RESID 29 (L): N 121.426 121.426 120.106 1.320 RESID 29 (L): C 178.968 178.968 178.421 0.547 RESID 29 (L): CA 57.670 57.670 57.612 0.058 RESID 29 (L): CB 40.573 40.573 41.294 -0.721 RESID 29 (L): H 7.998 7.998 8.233 -0.235 RESID 30 (A): N 122.447 122.447 121.370 1.077 RESID 30 (A): C 179.804 179.804 179.309 0.495 RESID 30 (A): CA 55.196 55.196 55.194 0.002 RESID 30 (A): CB 18.104 18.104 17.895 0.209 RESID 30 (A): H 8.380 8.380 8.260 0.120 RESID 31 (H): N 118.656 118.656 119.165 -0.509 RESID 31 (H): C 177.475 177.475 177.274 0.201 RESID 31 (H): CA 61.759 61.759 59.281 2.478 RESID 31 (H): CB 30.619 30.619 30.209 0.409 RESID 31 (H): H 8.760 8.760 8.330 0.430 RESID 32 (R): N 121.135 121.135 119.058 2.077 RESID 32 (R): C 179.366 179.366 178.631 0.735 RESID 32 (R): CA 59.607 59.607 59.377 0.230 RESID 32 (R): CB 28.965 28.965 30.024 -1.059 RESID 32 (R): H 7.926 7.926 7.722 0.204 RESID 33 (R): N 118.219 118.219 118.589 -0.370 RESID 33 (R): C 178.669 178.669 179.233 -0.564 RESID 33 (R): CA 59.148 59.148 59.440 -0.292 RESID 33 (R): CB 29.158 29.158 30.278 -1.120 RESID 33 (R): H 8.302 8.302 7.909 0.393 RESID 34 (F): N 120.989 120.989 117.737 3.252 RESID 34 (F): C 177.435 177.435 177.527 -0.092 RESID 34 (F): CA 61.221 61.221 59.806 1.415 RESID 34 (F): CB 39.549 39.549 38.380 1.169 RESID 34 (F): H 8.675 8.675 8.471 0.204 RESID 35 (C): N 114.283 114.283 118.470 -4.187 RESID 35 (C): C 176.958 176.958 176.021 0.937 RESID 35 (C): CA 63.803 63.803 61.542 2.261 RESID 35 (C): CB 26.616 26.616 26.788 -0.172 RESID 35 (C): H 8.147 8.147 7.704 0.443 RESID 36 (E): N 116.615 116.615 118.670 -2.055 RESID 36 (E): C 177.276 177.276 177.721 -0.445 RESID 36 (E): CA 57.886 57.886 58.674 -0.788 RESID 36 (E): CB 28.634 28.634 29.663 -1.030 RESID 36 (E): H 7.237 7.237 7.491 -0.254 RESID 37 (L): N 116.615 116.615 117.647 -1.032 RESID 37 (L): C 176.778 176.778 177.404 -0.626 RESID 37 (L): CA 54.120 54.120 56.159 -2.039 RESID 37 (L): CB 40.759 40.759 42.057 -1.298 RESID 37 (L): H 7.188 7.188 7.355 -0.167 RESID 38 (L): N 119.531 119.531 119.106 0.425 RESID 38 (L): C 174.848 174.848 174.678 0.170 RESID 38 (L): CA 51.753 51.753 51.712 0.041 RESID 38 (L): CB 40.718 40.718 42.644 -1.926 RESID 38 (L): H 7.060 7.060 7.220 -0.160 RESID 40 (Q): C 177.754 177.754 178.307 -0.553 RESID 40 (Q): CA 59.266 59.266 59.128 0.138 RESID 40 (Q): CB 27.840 27.840 28.282 -0.442 RESID 41 (E): N 117.053 117.053 117.965 -0.912 RESID 41 (E): C 177.276 177.276 178.049 -0.773 RESID 41 (E): CA 58.208 58.208 58.331 -0.123 RESID 41 (E): CB 27.906 27.906 29.317 -1.411 RESID 41 (E): H 9.287 9.287 8.513 0.774 RESID 42 (Q): N 119.094 119.094 117.592 1.502 RESID 42 (Q): C 174.171 174.171 176.040 -1.869 RESID 42 (Q): CA 54.765 54.765 55.034 -0.269 RESID 42 (Q): CB 29.269 29.269 28.395 0.874 RESID 42 (Q): H 8.006 8.006 8.136 -0.130 RESID 43 (R): N 115.157 115.157 119.425 -4.268 RESID 43 (R): C 176.221 176.221 176.019 0.202 RESID 43 (R): CA 57.132 57.132 57.143 -0.011 RESID 43 (R): CB 29.178 29.178 30.338 -1.160 RESID 43 (R): H 7.039 7.039 7.349 -0.310 RESID 44 (S): N 114.720 114.720 115.665 -0.945 RESID 44 (S): C 175.505 175.505 175.981 -0.476 RESID 44 (S): CA 57.532 57.532 58.790 -1.258 RESID 44 (S): CB 63.911 63.911 63.803 0.108 RESID 44 (S): H 7.641 7.641 7.947 -0.306 RESID 45 (V): C 178.271 178.271 177.506 0.765 RESID 45 (V): CA 67.336 67.336 65.266 2.070 RESID 45 (V): CB 30.411 30.411 31.962 -1.551 RESID 46 (E): N 118.365 118.365 119.396 -1.031 RESID 46 (E): C 179.187 179.187 177.528 1.659 RESID 46 (E): CA 59.715 59.715 59.011 0.704 RESID 46 (E): CB 28.212 28.212 29.175 -0.963 RESID 46 (E): H 8.862 8.862 8.612 0.250 RESID 47 (S): N 114.137 114.137 113.511 0.626 RESID 47 (S): C 178.251 178.251 175.651 2.600 RESID 47 (S): CA 61.113 61.113 60.861 0.252 RESID 47 (S): CB 62.543 62.543 63.961 -1.418 RESID 47 (S): H 7.588 7.588 7.629 -0.041 RESID 48 (S): N 121.280 121.280 119.301 1.979 RESID 48 (S): C 176.102 176.102 175.706 0.396 RESID 48 (S): CA 61.544 61.544 61.511 0.033 RESID 48 (S): CB 63.348 63.348 63.318 0.030 RESID 48 (S): H 8.785 8.785 7.630 1.155 RESID 49 (L): N 120.551 120.551 120.301 0.250 RESID 49 (L): C 177.555 177.555 178.635 -1.080 RESID 49 (L): CA 56.164 56.164 56.302 -0.138 RESID 49 (L): CB 40.180 40.180 42.243 -2.063 RESID 49 (L): H 7.216 7.216 8.191 -0.975 RESID 50 (R): N 116.469 116.469 117.690 -1.221 RESID 50 (R): C 175.942 175.942 175.803 0.139 RESID 50 (R): CA 54.765 54.765 56.439 -1.674 RESID 50 (R): CB 30.681 30.681 31.360 -0.679 RESID 50 (R): H 7.394 7.394 8.143 -0.749 RESID 51 (A): N 123.904 123.904 121.166 2.738 RESID 51 (A): C 176.778 176.778 175.843 0.935 RESID 51 (A): CA 52.291 52.291 51.126 1.165 RESID 51 (A): CB 21.048 21.048 21.078 -0.030 RESID 51 (A): H 7.263 7.263 7.516 -0.253 RESID 52 (Q): N 118.073 118.073 119.737 -1.664 RESID 52 (Q): C 175.524 175.524 175.603 -0.079 RESID 52 (Q): CA 53.797 53.797 55.077 -1.280 RESID 52 (Q): CB 30.216 30.216 29.894 0.322 RESID 52 (Q): H 8.283 8.283 8.398 -0.115 RESID 53 (V): N 124.925 124.925 121.441 3.484 RESID 53 (V): C 173.753 173.753 173.881 -0.128 RESID 53 (V): CA 58.854 58.854 58.443 0.411 RESID 53 (V): CB 33.022 33.022 34.253 -1.231 RESID 53 (V): H 9.093 9.093 8.162 0.931 RESID 54 (P): C 178.132 178.132 177.095 1.037 RESID 54 (P): CA 62.171 62.171 63.496 -1.325 RESID 54 (P): CB 32.256 32.256 32.381 -0.125 RESID 55 (F): N 120.406 120.406 119.832 0.574 RESID 55 (F): C 177.236 177.236 177.561 -0.325 RESID 55 (F): CA 57.886 57.886 60.683 -2.797 RESID 55 (F): CB 36.267 36.267 39.481 -3.214 RESID 55 (F): H 7.897 7.897 8.593 -0.696 RESID 56 (E): N 117.636 117.636 118.750 -1.114 RESID 56 (E): C 178.410 178.410 178.167 0.243 RESID 56 (E): CA 60.145 60.145 59.676 0.469 RESID 56 (E): CB 28.377 28.377 28.021 0.356 RESID 56 (E): H 9.202 9.202 8.962 0.240 RESID 57 (Q): N 114.429 114.429 117.712 -3.283 RESID 57 (Q): C 178.012 178.012 178.335 -0.323 RESID 57 (Q): CA 57.347 57.347 58.504 -1.157 RESID 57 (Q): CB 29.353 29.353 28.061 1.292 RESID 57 (Q): H 7.332 7.332 8.620 -1.288 RESID 58 (I): N 120.989 120.989 117.705 3.284 RESID 58 (I): C 177.236 177.236 178.539 -1.303 RESID 58 (I): CA 60.791 60.791 62.014 -1.223 RESID 58 (I): CB 35.292 35.292 36.511 -1.219 RESID 58 (I): H 7.375 7.375 7.789 -0.414 RESID 59 (L): N 116.469 116.469 119.564 -3.095 RESID 59 (L): C 176.360 176.360 177.031 -0.671 RESID 59 (L): CA 56.379 56.379 56.691 -0.312 RESID 59 (L): CB 40.675 40.675 41.492 -0.817 RESID 59 (L): H 8.144 8.144 7.174 0.970 RESID 60 (S): N 110.347 110.347 112.932 -2.585 RESID 60 (S): C 174.708 174.708 174.506 0.202 RESID 60 (S): CA 58.316 58.316 59.067 -0.751 RESID 60 (S): CB 64.074 64.074 62.504 1.570 RESID 60 (S): H 7.038 7.038 7.466 -0.428 RESID 61 (L): N 124.633 124.633 122.956 1.677 RESID 61 (L): C 176.599 176.599 174.858 1.741 RESID 61 (L): CA 53.689 53.689 51.901 1.788 RESID 61 (L): CB 39.403 39.403 42.151 -2.748 RESID 61 (L): H 7.674 7.674 7.298 0.376 RESID 62 (P): C 178.457 178.457 178.769 -0.312 RESID 62 (P): CA 65.328 65.328 65.418 -0.090 RESID 62 (P): CB 30.910 30.910 31.896 -0.986 RESID 63 (E): N 117.198 117.198 118.103 -0.905 RESID 63 (E): C 176.280 176.280 177.901 -1.621 RESID 63 (E): CA 59.694 59.694 58.906 0.788 RESID 63 (E): CB 27.724 27.724 29.247 -1.522 RESID 63 (E): H 10.005 10.005 8.852 1.153 RESID 64 (L): N 115.595 115.595 118.752 -3.157 RESID 64 (L): C 178.197 178.197 179.408 -1.211 RESID 64 (L): CA 54.261 54.261 56.133 -1.871 RESID 64 (L): CB 43.794 43.794 42.294 1.500 RESID 64 (L): H 7.347 7.347 7.849 -0.502 RESID 65 (K): N 119.677 119.677 121.220 -1.543 RESID 65 (K): C 176.891 176.891 177.897 -1.006 RESID 65 (K): CA 59.957 59.957 59.017 0.941 RESID 65 (K): CB 31.530 31.530 32.509 -0.979 RESID 65 (K): H 7.841 7.841 8.053 -0.212 RESID 66 (A): C 176.503 176.503 177.167 -0.664 RESID 66 (A): CA 50.826 50.826 53.265 -2.439 RESID 66 (A): CB 18.095 18.095 18.691 -0.596 RESID 67 (N): N 123.467 123.467 118.064 5.403 RESID 67 (N): C 175.955 175.955 173.895 2.060 RESID 67 (N): CA 50.930 50.930 50.378 0.552 RESID 67 (N): CB 40.190 40.190 38.579 1.611 RESID 67 (N): H 7.847 7.847 7.351 0.496 RESID 68 (P): C 176.918 176.918 174.914 2.004 RESID 68 (P): CA 63.893 63.893 63.648 0.245 RESID 68 (P): CB 31.352 31.352 31.279 0.073 RESID 69 (F): N 116.178 116.178 113.207 2.971 RESID 69 (F): C 176.977 176.977 175.781 1.196 RESID 69 (F): CA 56.917 56.917 56.168 0.749 RESID 69 (F): CB 38.077 38.077 37.684 0.393 RESID 69 (F): H 9.006 9.006 7.450 1.556 RESID 70 (K): N 119.385 119.385 122.206 -2.821 RESID 70 (K): C 175.982 175.982 177.832 -1.850 RESID 70 (K): CA 60.468 60.468 59.939 0.529 RESID 70 (K): CB 31.026 31.026 32.032 -1.006 RESID 70 (K): H 7.693 7.693 7.939 -0.246 RESID 71 (E): N 120.406 120.406 119.790 0.616 RESID 71 (E): C 179.007 179.007 179.133 -0.126 RESID 71 (E): CA 60.576 60.576 59.589 0.987 RESID 71 (E): CB 28.082 28.082 29.264 -1.182 RESID 71 (E): H 8.549 8.549 8.780 -0.231 RESID 72 (R): N 119.677 119.677 119.439 0.238 RESID 72 (R): C 178.112 178.112 178.980 -0.868 RESID 72 (R): CA 56.487 56.487 59.247 -2.760 RESID 72 (R): CB 28.707 28.707 30.213 -1.506 RESID 72 (R): H 7.495 7.495 7.447 0.048 RESID 73 (I): N 119.094 119.094 121.030 -1.936 RESID 73 (I): C 177.276 177.276 177.834 -0.558 RESID 73 (I): CA 66.063 66.063 65.559 0.504 RESID 73 (I): CB 37.229 37.229 37.954 -0.725 RESID 73 (I): H 8.535 8.535 8.511 0.024 RESID 74 (C): N 115.157 115.157 117.883 -2.726 RESID 74 (C): C 174.848 174.848 176.788 -1.940 RESID 74 (C): CA 65.094 65.094 62.592 2.502 RESID 74 (C): CB 24.567 24.567 26.239 -1.672 RESID 74 (C): H 7.235 7.235 7.931 -0.696 RESID 75 (R): N 115.886 115.886 121.065 -5.179 RESID 75 (R): C 178.470 178.470 177.809 0.661 RESID 75 (R): CA 59.499 59.499 59.527 -0.028 RESID 75 (R): CB 29.299 29.299 30.069 -0.770 RESID 75 (R): H 7.136 7.136 7.880 -0.744 RESID 76 (V): N 117.198 117.198 116.869 0.329 RESID 76 (V): C 177.236 177.236 177.347 -0.111 RESID 76 (V): CA 64.987 64.987 65.179 -0.192 RESID 76 (V): CB 30.847 30.847 31.843 -0.996 RESID 76 (V): H 8.043 8.043 7.993 0.050 RESID 77 (F): N 115.595 115.595 117.657 -2.062 RESID 77 (F): C 175.007 175.007 175.794 -0.787 RESID 77 (F): CA 60.468 60.468 59.033 1.435 RESID 77 (F): CB 38.786 38.786 40.478 -1.692 RESID 77 (F): H 7.436 7.436 7.816 -0.380 RESID 78 (S): N 112.533 112.533 113.927 -1.394 RESID 78 (S): C 177.156 177.156 174.014 3.142 RESID 78 (S): CA 58.639 58.639 58.430 0.209 RESID 78 (S): CB 64.208 64.208 64.327 -0.119 RESID 78 (S): H 7.156 7.156 8.065 -0.909 RESID 79 (T): N 120.551 120.551 116.344 4.207 RESID 79 (T): C 175.763 175.763 173.741 2.022 RESID 79 (T): CA 61.328 61.328 60.922 0.406 RESID 79 (T): CB 68.647 68.647 69.270 -0.623 RESID 79 (T): H 9.267 9.267 8.015 1.252 RESID 80 (S): N 121.280 121.280 123.043 -1.763 RESID 80 (S): C 175.743 175.743 172.877 2.866 RESID 80 (S): CA 56.164 56.164 56.602 -0.438 RESID 80 (S): CB 63.221 63.221 64.425 -1.204 RESID 80 (S): H 8.120 8.120 8.369 -0.249 RESID 81 (P): C 177.654 177.654 176.458 1.196 RESID 81 (P): CA 65.399 65.399 64.403 0.996 RESID 81 (P): CB 31.382 31.382 32.028 -0.646 RESID 82 (A): N 117.927 117.927 119.768 -1.841 RESID 82 (A): C 177.077 177.077 176.484 0.593 RESID 82 (A): CA 51.430 51.430 51.308 0.122 RESID 82 (A): CB 18.023 18.023 19.599 -1.575 RESID 82 (A): H 7.961 7.961 8.056 -0.095 RESID 83 (K): N 115.449 115.449 114.993 0.456 RESID 83 (K): C 175.206 175.206 174.979 0.227 RESID 83 (K): CA 55.841 55.841 56.726 -0.885 RESID 83 (K): CB 29.460 29.460 30.675 -1.215 RESID 83 (K): H 7.984 7.984 7.978 0.006 RESID 84 (D): N 112.242 112.242 114.543 -2.301 RESID 84 (D): C 175.823 175.823 176.099 -0.276 RESID 84 (D): CA 52.291 52.291 54.269 -1.978 RESID 84 (D): CB 40.596 40.596 40.889 -0.293 RESID 84 (D): H 7.670 7.670 8.151 -0.481 RESID 85 (S): N 113.554 113.554 112.661 0.893 RESID 85 (S): C 172.897 172.897 173.034 -0.137 RESID 85 (S): CA 57.132 57.132 57.106 0.026 RESID 85 (S): CB 65.347 65.347 66.322 -0.975 RESID 85 (S): H 7.271 7.271 7.376 -0.105 RESID 86 (L): N 121.426 121.426 119.789 1.637 RESID 86 (L): C 176.400 176.400 176.375 0.025 RESID 86 (L): CA 54.550 54.550 53.399 1.151 RESID 86 (L): CB 44.020 44.020 44.979 -0.959 RESID 86 (L): H 9.179 9.179 8.043 1.136 RESID 87 (S): N 117.927 117.927 114.278 3.649 RESID 87 (S): C 174.808 174.808 173.935 0.873 RESID 87 (S): CA 56.056 56.056 56.960 -0.904 RESID 87 (S): CB 65.644 65.644 64.599 1.045 RESID 87 (S): H 8.305 8.305 8.307 -0.002 RESID 88 (F): N 122.592 122.592 123.472 -0.880 RESID 88 (F): C 176.798 176.798 176.201 0.597 RESID 88 (F): CA 60.468 60.468 57.611 2.857 RESID 88 (F): CB 37.160 37.160 38.514 -1.354 RESID 88 (F): H 9.850 9.850 8.618 1.232 RESID 89 (E): N 117.782 117.782 121.901 -4.119 RESID 89 (E): C 178.490 178.490 178.420 0.070 RESID 89 (E): CA 60.145 60.145 58.890 1.255 RESID 89 (E): CB 28.048 28.048 28.742 -0.695 RESID 89 (E): H 8.233 8.233 7.077 1.156 RESID 90 (D): N 121.572 121.572 119.328 2.244 RESID 90 (D): C 177.714 177.714 178.805 -1.091 RESID 90 (D): CA 57.025 57.025 57.261 -0.236 RESID 90 (D): CB 41.699 41.699 40.627 1.072 RESID 90 (D): H 7.691 7.691 8.544 -0.853 RESID 91 (F): N 121.135 121.135 120.339 0.796 RESID 91 (F): C 176.460 176.460 176.932 -0.472 RESID 91 (F): CA 60.037 60.037 61.636 -1.599 RESID 91 (F): CB 39.201 39.201 39.114 0.087 RESID 91 (F): H 8.214 8.214 7.969 0.245 RESID 92 (L): N 118.365 118.365 119.451 -1.086 RESID 92 (L): C 179.187 179.187 178.320 0.867 RESID 92 (L): CA 57.132 57.132 57.658 -0.526 RESID 92 (L): CB 40.276 40.276 41.752 -1.476 RESID 92 (L): H 8.189 8.189 7.618 0.571 RESID 93 (D): N 120.843 120.843 120.254 0.589 RESID 93 (D): C 177.336 177.336 178.808 -1.472 RESID 93 (D): CA 57.240 57.240 58.098 -0.858 RESID 93 (D): CB 39.864 39.864 41.083 -1.219 RESID 93 (D): H 7.640 7.640 7.796 -0.156 RESID 94 (L): N 122.447 122.447 122.066 0.381 RESID 94 (L): C 177.853 177.853 178.087 -0.234 RESID 94 (L): CA 57.563 57.563 58.235 -0.672 RESID 94 (L): CB 40.670 40.670 41.649 -0.979 RESID 94 (L): H 7.480 7.480 8.254 -0.774 RESID 95 (L): N 116.907 116.907 119.667 -2.760 RESID 95 (L): C 180.923 180.923 178.749 2.174 RESID 95 (L): CA 57.240 57.240 57.792 -0.552 RESID 95 (L): CB 40.328 40.328 41.249 -0.921 RESID 95 (L): H 7.892 7.892 7.533 0.359 RESID 96 (S): N 116.032 116.032 114.602 1.430 RESID 96 (S): C 176.343 176.343 176.941 -0.598 RESID 96 (S): H 8.410 8.410 7.604 0.806 RESID 97 (V): N 119.385 119.385 121.700 -2.315 RESID 97 (V): C 176.280 176.280 177.341 -1.061 RESID 97 (V): CA 65.026 65.026 66.088 -1.062 RESID 97 (V): CB 30.051 30.051 31.686 -1.635 RESID 97 (V): H 7.255 7.255 8.230 -0.975 RESID 98 (F): N 116.761 116.761 117.338 -0.577 RESID 98 (F): C 176.206 176.206 175.673 0.533 RESID 98 (F): CA 60.197 60.197 59.122 1.075 RESID 98 (F): CB 38.894 38.894 39.315 -0.421 RESID 98 (F): H 7.151 7.151 8.381 -1.230 RESID 99 (S): N 115.449 115.449 114.183 1.266 RESID 99 (S): C 177.006 177.006 175.119 1.887 RESID 99 (S): CA 58.486 58.486 60.209 -1.723 RESID 99 (S): CB 63.834 63.834 63.966 -0.132 RESID 99 (S): H 7.270 7.270 7.649 -0.379 RESID 100 (D): C 177.042 177.042 177.370 -0.328 RESID 100 (D): CA 56.179 56.179 55.299 0.880 RESID 100 (D): CB 40.236 40.236 42.443 -2.207 RESID 101 (T): N 111.076 111.076 115.929 -4.853 RESID 101 (T): C 174.909 174.909 175.026 -0.117 RESID 101 (T): CA 62.052 62.052 64.211 -2.159 RESID 101 (T): CB 68.486 68.486 68.917 -0.431 RESID 101 (T): H 8.147 8.147 7.955 0.192 RESID 102 (A): N 124.196 124.196 125.040 -0.844 RESID 102 (A): C 176.760 176.760 176.558 0.202 RESID 102 (A): CA 51.503 51.503 52.171 -0.668 RESID 102 (A): CB 18.292 18.292 17.718 0.574 RESID 102 (A): H 6.801 6.801 7.360 -0.559 RESID 103 (T): N 111.513 111.513 116.494 -4.981 RESID 103 (T): C 173.925 173.925 174.377 -0.452 RESID 103 (T): CA 59.311 59.311 59.030 0.281 RESID 103 (T): CB 67.581 67.581 68.947 -1.366 RESID 103 (T): H 6.254 6.254 7.492 -1.238 RESID 104 (P): C 178.402 178.402 178.426 -0.024 RESID 104 (P): CA 65.134 65.134 66.257 -1.123 RESID 104 (P): CB 30.549 30.549 31.615 -1.066 RESID 105 (D): N 116.469 116.469 116.143 0.326 RESID 105 (D): C 178.059 178.059 178.470 -0.411 RESID 105 (D): CA 56.868 56.868 56.969 -0.101 RESID 105 (D): CB 39.346 39.346 40.306 -0.960 RESID 105 (D): H 8.341 8.341 8.571 -0.230 RESID 106 (I): N 122.738 122.738 120.373 2.365 RESID 106 (I): C 178.111 178.111 178.088 0.023 RESID 106 (I): CA 63.250 63.250 62.914 0.335 RESID 106 (I): CB 36.749 36.749 36.778 -0.029 RESID 106 (I): H 7.443 7.443 7.516 -0.073 RESID 107 (K): N 119.677 119.677 120.379 -0.702 RESID 107 (K): C 178.667 178.667 179.173 -0.506 RESID 107 (K): CA 60.053 60.053 60.455 -0.402 RESID 107 (K): CB 33.061 33.061 32.330 0.731 RESID 107 (K): H 7.599 7.599 8.848 -1.249 RESID 108 (S): N 113.117 113.117 115.444 -2.327 RESID 108 (S): C 175.513 175.513 176.833 -1.320 RESID 108 (S): CA 61.857 61.857 62.047 -0.190 RESID 108 (S): CB 63.068 63.068 62.234 0.834 RESID 108 (S): H 8.470 8.470 8.016 0.454 RESID 109 (H): N 123.175 123.175 123.901 -0.726 RESID 109 (H): C 178.143 178.143 177.912 0.231 RESID 109 (H): CA 59.272 59.272 60.512 -1.240 RESID 109 (H): CB 29.880 29.880 30.119 -0.239 RESID 109 (H): H 7.991 7.991 7.759 0.232 RESID 110 (Y): N 115.595 115.595 118.230 -2.635 RESID 110 (Y): C 177.946 177.946 177.985 -0.039 RESID 110 (Y): CA 63.475 63.475 61.414 2.061 RESID 110 (Y): CB 37.757 37.757 37.864 -0.107 RESID 110 (Y): H 8.060 8.060 8.931 -0.871 RESID 111 (A): N 122.009 122.009 122.699 -0.690 RESID 111 (A): C 175.937 175.937 179.016 -3.079 RESID 111 (A): CA 55.194 55.194 55.106 0.088 RESID 111 (A): CB 17.798 17.798 18.266 -0.468 RESID 111 (A): H 8.293 8.293 8.797 -0.504 RESID 112 (F): N 116.615 116.615 120.244 -3.629 RESID 112 (F): C 175.710 175.710 177.290 -1.580 RESID 112 (F): CA 61.706 61.706 60.993 0.713 RESID 112 (F): CB 38.140 38.140 38.766 -0.626 RESID 112 (F): H 7.589 7.589 8.226 -0.637 RESID 113 (R): N 113.262 113.262 118.716 -5.454 RESID 113 (R): C 179.471 179.471 178.314 1.157 RESID 113 (R): CA 58.196 58.196 59.232 -1.036 RESID 113 (R): CB 28.974 28.974 30.071 -1.097 RESID 113 (R): H 7.090 7.090 7.648 -0.558 RESID 114 (I): N 120.843 120.843 118.679 2.164 RESID 114 (I): C 176.198 176.198 177.548 -1.350 RESID 114 (I): CA 64.422 64.422 64.057 0.365 RESID 114 (I): CB 35.688 35.688 38.198 -2.510 RESID 114 (I): H 7.703 7.703 8.018 -0.315 RESID 115 (F): N 117.636 117.636 117.784 -0.148 RESID 115 (F): C 173.157 173.157 176.259 -3.102 RESID 115 (F): CA 54.471 54.471 59.520 -5.049 RESID 115 (F): CB 35.927 35.927 38.884 -2.957 RESID 115 (F): H 7.185 7.185 8.488 -1.303 RESID 116 (D): N 118.365 118.365 119.115 -0.750 RESID 116 (D): C 176.437 176.437 177.748 -1.311 RESID 116 (D): CA 50.861 50.861 53.447 -2.586 RESID 116 (D): CB 37.014 37.014 39.735 -2.721 RESID 116 (D): H 6.856 6.856 7.380 -0.524 RESID 117 (F): N 121.864 121.864 127.833 -5.969 RESID 117 (F): C 176.620 176.620 175.223 1.397 RESID 117 (F): CA 62.410 62.410 61.047 1.363 RESID 117 (F): CB 39.254 39.254 39.349 -0.095 RESID 117 (F): H 7.462 7.462 8.062 -0.600 RESID 118 (D): N 114.866 114.866 115.284 -0.418 RESID 118 (D): C 176.206 176.206 175.933 0.273 RESID 118 (D): CA 52.534 52.534 55.316 -2.782 RESID 118 (D): CB 39.212 39.212 40.635 -1.423 RESID 118 (D): H 8.048 8.048 8.086 -0.038 RESID 119 (D): N 116.761 116.761 116.278 0.483 RESID 119 (D): C 175.386 175.386 175.761 -0.375 RESID 119 (D): CA 56.364 56.364 55.713 0.651 RESID 119 (D): CB 40.075 40.075 39.327 0.748 RESID 119 (D): H 8.144 8.144 7.942 0.202 RESID 120 (D): N 119.094 119.094 117.058 2.036 RESID 120 (D): C 178.404 178.404 177.133 1.271 RESID 120 (D): CA 53.933 53.933 54.785 -0.852 RESID 120 (D): CB 40.928 40.928 41.390 -0.462 RESID 120 (D): H 8.124 8.124 8.191 -0.067 RESID 121 (G): N 115.303 115.303 107.833 7.470 RESID 121 (G): C 173.571 173.571 174.315 -0.744 RESID 121 (G): CA 45.172 45.172 45.270 -0.098 RESID 121 (G): H 10.971 10.971 8.670 2.301 RESID 122 (T): N 110.930 110.930 118.496 -7.566 RESID 122 (T): C 173.029 173.029 174.179 -1.150 RESID 122 (T): CA 59.944 59.944 62.865 -2.921 RESID 122 (T): CB 72.345 72.345 70.157 2.188 RESID 122 (T): H 7.728 7.728 7.778 -0.050 RESID 123 (L): N 125.508 125.508 123.169 2.339 RESID 123 (L): C 175.815 175.815 175.638 0.177 RESID 123 (L): CA 53.373 53.373 53.240 0.133 RESID 123 (L): CB 39.905 39.905 45.587 -5.681 RESID 123 (L): H 9.627 9.627 8.248 1.379 RESID 124 (N): N 123.904 123.904 119.781 4.123 RESID 124 (N): CA 49.532 49.532 50.782 -1.250 RESID 124 (N): CB 39.315 39.315 40.403 -1.087 RESID 124 (N): H 8.700 8.700 8.327 0.373 RESID 125 (R): C 178.331 178.331 178.510 -0.179 RESID 125 (R): CA 60.901 60.901 60.628 0.273 RESID 125 (R): CB 29.268 29.268 30.024 -0.756 RESID 126 (E): N 120.114 120.114 119.608 0.506 RESID 126 (E): C 179.537 179.537 179.358 0.179 RESID 126 (E): CA 59.291 59.291 59.375 -0.084 RESID 126 (E): CB 27.994 27.994 29.291 -1.297 RESID 126 (E): H 7.679 7.679 8.544 -0.865 RESID 127 (D): N 122.009 122.009 121.463 0.546 RESID 127 (D): C 180.544 180.544 178.449 2.095 RESID 127 (D): CA 58.102 58.102 57.330 0.772 RESID 127 (D): CB 40.578 40.578 40.276 0.302 RESID 127 (D): H 8.242 8.242 9.211 -0.969 RESID 128 (L): C 178.251 178.251 179.004 -0.753 RESID 128 (L): CA 57.114 57.114 57.849 -0.735 RESID 128 (L): CB 41.148 41.148 41.702 -0.554 RESID 129 (S): N 116.324 116.324 114.628 1.696 RESID 129 (S): C 176.599 176.599 177.294 -0.695 RESID 129 (S): CA 61.113 61.113 61.495 -0.382 RESID 129 (S): CB 62.531 62.531 62.696 -0.165 RESID 129 (S): H 8.293 8.293 8.198 0.095 RESID 130 (R): N 122.155 122.155 121.921 0.234 RESID 130 (R): C 179.087 179.087 178.331 0.756 RESID 130 (R): CA 58.961 58.961 58.845 0.116 RESID 130 (R): CB 27.751 27.751 30.183 -2.433 RESID 130 (R): H 7.590 7.590 7.628 -0.038 RESID 131 (L): N 122.447 122.447 121.563 0.884 RESID 131 (L): C 178.570 178.570 178.619 -0.049 RESID 131 (L): CA 58.854 58.854 58.064 0.790 RESID 131 (L): CB 41.661 41.661 41.980 -0.319 RESID 131 (L): H 8.307 8.307 7.739 0.568 RESID 132 (V): N 118.802 118.802 114.745 4.057 RESID 132 (V): C 178.948 178.948 177.076 1.872 RESID 132 (V): CA 66.493 66.493 66.541 -0.048 RESID 132 (V): CB 30.693 30.693 31.687 -0.994 RESID 132 (V): H 8.438 8.438 8.306 0.132 RESID 133 (N): N 119.677 119.677 119.499 0.178 RESID 133 (N): C 177.953 177.953 177.607 0.346 RESID 133 (N): CA 55.949 55.949 55.864 0.085 RESID 133 (N): CB 37.883 37.883 38.130 -0.247 RESID 133 (N): H 8.057 8.057 7.668 0.389 RESID 134 (C): N 118.219 118.219 119.076 -0.857 RESID 134 (C): C 176.122 176.122 177.453 -1.331 RESID 134 (C): CA 62.189 62.189 64.004 -1.815 RESID 134 (C): CB 26.929 26.929 27.473 -0.544 RESID 134 (C): H 7.851 7.851 8.184 -0.333 RESID 135 (L): N 117.782 117.782 118.894 -1.112 RESID 135 (L): C 178.231 178.231 179.149 -0.918 RESID 135 (L): CA 56.164 56.164 57.273 -1.109 RESID 135 (L): CB 41.312 41.312 41.658 -0.346 RESID 135 (L): H 7.691 7.691 7.742 -0.051 RESID 136 (T): N 109.763 109.763 113.744 -3.981 RESID 136 (T): C 175.724 175.724 175.270 0.454 RESID 136 (T): CA 62.297 62.297 65.491 -3.194 RESID 136 (T): CB 69.800 69.800 69.236 0.564 RESID 136 (T): H 7.785 7.785 7.915 -0.130 RESID 137 (G): N 110.638 110.638 108.450 2.188 RESID 137 (G): C 174.231 174.231 172.407 1.824 RESID 137 (G): CA 45.190 45.190 44.755 0.435 RESID 137 (G): H 7.797 7.797 7.814 -0.017 RESID 138 (E): N 120.260 120.260 122.684 -2.424 RESID 138 (E): C 177.043 177.043 177.812 -0.769 RESID 138 (E): CA 56.487 56.487 57.438 -0.951 RESID 138 (E): CB 29.716 29.716 30.030 -0.314 RESID 138 (E): H 8.239 8.239 7.771 0.468 RESID 139 (G): N 109.909 109.909 112.368 -2.459 RESID 139 (G): C 174.400 174.400 173.225 1.175 RESID 139 (G): CA 45.005 45.005 44.922 0.083 RESID 139 (G): H 8.221 8.221 8.781 -0.560 RESID 141 (D): C 176.480 176.480 176.711 -0.231 RESID 141 (D): CA 54.640 54.640 54.828 -0.188 RESID 141 (D): CB 40.384 40.384 41.098 -0.714 RESID 142 (T): N 112.242 112.242 113.300 -1.058 RESID 142 (T): C 174.251 174.251 174.837 -0.586 RESID 142 (T): CA 61.436 61.436 62.247 -0.811 RESID 142 (T): CB 69.364 69.364 69.284 0.080 RESID 142 (T): H 7.585 7.585 7.721 -0.136 RESID 143 (R): N 123.467 123.467 119.914 3.553 RESID 143 (R): C 176.360 176.360 175.312 1.048 RESID 143 (R): CA 55.734 55.734 57.092 -1.357 RESID 143 (R): CB 29.933 29.933 28.712 1.221 RESID 143 (R): H 7.833 7.833 8.454 -0.621 RESID 144 (L): N 124.342 124.342 122.857 1.485 RESID 144 (L): C 177.614 177.614 175.582 2.032 RESID 144 (L): CA 54.335 54.335 53.164 1.171 RESID 144 (L): CB 42.518 42.518 45.728 -3.210 RESID 144 (L): H 8.377 8.377 8.149 0.228 RESID 145 (S): N 119.385 119.385 117.172 2.213 RESID 145 (S): C 174.748 174.748 173.456 1.292 RESID 145 (S): CA 57.132 57.132 59.444 -2.312 RESID 145 (S): CB 64.882 64.882 63.644 1.238 RESID 145 (S): H 8.935 8.935 8.533 0.402 RESID 147 (S): C 177.296 177.296 176.213 1.083 RESID 147 (S): CA 60.665 60.665 61.104 -0.439 RESID 147 (S): CB 62.108 62.108 62.457 -0.349 RESID 148 (E): N 124.488 124.488 121.273 3.215 RESID 148 (E): C 179.525 179.525 178.743 0.782 RESID 148 (E): CA 58.639 58.639 58.878 -0.239 RESID 148 (E): CB 29.607 29.607 28.942 0.665 RESID 148 (E): H 7.645 7.645 8.435 -0.790 RESID 149 (M): N 120.260 120.260 119.737 0.523 RESID 149 (M): C 177.117 177.117 177.855 -0.738 RESID 149 (M): CA 58.501 58.501 56.858 1.643 RESID 149 (M): CB 31.418 31.418 32.245 -0.827 RESID 149 (M): H 8.630 8.630 8.058 0.572 RESID 150 (K): N 119.239 119.239 120.094 -0.855 RESID 150 (K): C 178.012 178.012 178.816 -0.804 RESID 150 (K): CA 59.607 59.607 59.731 -0.124 RESID 150 (K): CB 31.378 31.378 32.319 -0.941 RESID 150 (K): H 7.733 7.733 8.075 -0.342 RESID 151 (Q): N 116.907 116.907 117.211 -0.304 RESID 151 (Q): C 178.172 178.172 178.617 -0.445 RESID 151 (Q): CA 58.316 58.316 57.601 0.715 RESID 151 (Q): CB 28.107 28.107 28.344 -0.237 RESID 151 (Q): H 7.513 7.513 7.724 -0.211 RESID 152 (L): N 120.989 120.989 122.691 -1.702 RESID 152 (L): C 179.226 179.226 178.637 0.589 RESID 152 (L): CA 58.150 58.150 58.177 -0.027 RESID 152 (L): CB 40.993 40.993 41.676 -0.683 RESID 152 (L): H 7.819 7.819 7.621 0.198 RESID 153 (I): N 119.823 119.823 118.556 1.267 RESID 153 (I): C 177.893 177.893 178.415 -0.522 RESID 153 (I): CA 65.309 65.309 63.765 1.544 RESID 153 (I): CB 36.866 36.866 36.209 0.657 RESID 153 (I): H 8.210 8.210 7.655 0.555 RESID 154 (D): N 120.114 120.114 121.000 -0.886 RESID 154 (D): C 179.605 179.605 178.988 0.617 RESID 154 (D): CA 57.453 57.453 57.558 -0.105 RESID 154 (D): CB 38.949 38.949 39.957 -1.008 RESID 154 (D): H 8.581 8.581 8.002 0.579 RESID 155 (N): N 120.114 120.114 118.447 1.667 RESID 155 (N): C 177.813 177.813 177.968 -0.155 RESID 155 (N): CA 56.164 56.164 55.846 0.318 RESID 155 (N): CB 38.068 38.068 38.355 -0.286 RESID 155 (N): H 8.150 8.150 8.225 -0.075 RESID 156 (I): N 122.301 122.301 121.122 1.179 RESID 156 (I): C 180.182 180.182 177.950 2.232 RESID 156 (I): CA 65.202 65.202 65.673 -0.471 RESID 156 (I): CB 37.516 37.516 37.947 -0.431 RESID 156 (I): H 8.360 8.360 7.829 0.531 RESID 157 (L): N 121.864 121.864 120.320 1.544 RESID 157 (L): C 178.859 178.859 179.307 -0.448 RESID 157 (L): CA 58.101 58.101 58.218 -0.117 RESID 157 (L): CB 40.133 40.133 41.563 -1.430 RESID 157 (L): H 8.283 8.283 8.376 -0.093 RESID 158 (E): N 120.843 120.843 119.085 1.758 RESID 158 (E): C 179.062 179.062 179.362 -0.300 RESID 158 (E): CA 59.184 59.184 59.325 -0.141 RESID 158 (E): CB 28.687 28.687 29.626 -0.939 RESID 158 (E): H 8.465 8.465 8.136 0.329 RESID 159 (E): N 114.574 114.574 117.877 -3.303 RESID 159 (E): C 178.090 178.090 177.740 0.350 RESID 159 (E): CA 57.544 57.544 58.428 -0.884 RESID 159 (E): CB 30.115 30.115 29.731 0.384 RESID 159 (E): H 7.651 7.651 8.164 -0.513 RESID 160 (S): N 110.492 110.492 113.145 -2.653 RESID 160 (S): C 174.309 174.309 174.438 -0.129 RESID 160 (S): CA 59.252 59.252 59.989 -0.737 RESID 160 (S): CB 65.311 65.311 64.206 1.105 RESID 160 (S): H 7.670 7.670 8.091 -0.421 RESID 161 (D): N 120.551 120.551 120.347 0.204 RESID 161 (D): C 177.190 177.190 176.114 1.076 RESID 161 (D): CA 52.417 52.417 54.393 -1.976 RESID 161 (D): CB 38.955 38.955 41.609 -2.654 RESID 161 (D): H 8.437 8.437 7.951 0.486 RESID 162 (I): N 126.820 126.820 122.473 4.347 RESID 162 (I): C 177.878 177.878 175.620 2.258 RESID 162 (I): CA 63.556 63.556 63.182 0.374 RESID 162 (I): CB 37.099 37.099 38.916 -1.817 RESID 162 (I): H 7.588 7.588 8.233 -0.645 RESID 163 (D): N 116.615 116.615 118.171 -1.556 RESID 163 (D): C 176.171 176.171 176.534 -0.363 RESID 163 (D): CA 53.253 53.253 54.991 -1.738 RESID 163 (D): CB 38.780 38.780 39.866 -1.086 RESID 163 (D): H 8.247 8.247 8.187 0.060 RESID 164 (R): N 115.303 115.303 115.274 0.029 RESID 164 (R): C 176.086 176.086 175.845 0.241 RESID 164 (R): CA 56.538 56.538 56.931 -0.393 RESID 164 (R): CB 25.527 25.527 28.499 -2.972 RESID 164 (R): H 7.597 7.597 8.205 -0.608 RESID 165 (D): N 120.551 120.551 118.441 2.110 RESID 165 (D): C 177.731 177.731 177.712 0.019 RESID 165 (D): CA 53.636 53.636 55.355 -1.719 RESID 165 (D): CB 40.311 40.311 40.575 -0.264 RESID 165 (D): H 8.603 8.603 8.127 0.476 RESID 166 (G): N 114.283 114.283 106.641 7.642 RESID 166 (G): C 173.220 173.220 173.709 -0.489 RESID 166 (G): CA 44.931 44.931 45.212 -0.281 RESID 166 (G): H 10.434 10.434 8.678 1.756 RESID 167 (T): N 110.201 110.201 110.716 -0.515 RESID 167 (T): C 173.793 173.793 173.082 0.711 RESID 167 (T): CA 59.054 59.054 60.256 -1.202 RESID 167 (T): CB 72.483 72.483 72.305 0.179 RESID 167 (T): H 8.087 8.087 8.402 -0.315 RESID 168 (I): N 124.779 124.779 122.767 2.012 RESID 168 (I): C 175.685 175.685 174.968 0.717 RESID 168 (I): CA 59.077 59.077 60.286 -1.209 RESID 168 (I): CB 38.406 38.406 40.975 -2.569 RESID 168 (I): H 9.275 9.275 8.126 1.149 RESID 169 (N): N 109.180 109.180 124.652 -15.472 RESID 169 (N): C 175.095 175.095 176.235 -1.140 RESID 169 (N): CA 50.952 50.952 51.577 -0.625 RESID 169 (N): CB 38.206 38.206 39.523 -1.317 RESID 169 (N): H 9.154 9.154 8.232 0.922 RESID 170 (L): N 120.697 120.697 119.988 0.709 RESID 170 (L): C 178.160 178.160 178.269 -0.109 RESID 170 (L): CA 58.382 58.382 58.258 0.124 RESID 170 (L): CB 40.478 40.478 41.343 -0.865 RESID 170 (L): H 8.162 8.162 8.506 -0.344 RESID 171 (S): N 114.283 114.283 114.433 -0.150 RESID 171 (S): C 178.124 178.124 177.127 0.997 RESID 171 (S): CA 60.901 60.901 61.467 -0.566 RESID 171 (S): CB 62.358 62.358 62.592 -0.234 RESID 171 (S): H 7.812 7.812 8.060 -0.248 RESID 172 (E): N 124.050 124.050 121.665 2.385 RESID 172 (E): C 179.334 179.334 178.980 0.354 RESID 172 (E): CA 58.842 58.842 58.859 -0.017 RESID 172 (E): CB 28.784 28.784 29.594 -0.810 RESID 172 (E): H 8.540 8.540 9.174 -0.634 RESID 173 (F): N 121.864 121.864 121.496 0.368 RESID 173 (F): C 176.340 176.340 177.134 -0.794 RESID 173 (F): CA 61.172 61.172 61.395 -0.223 RESID 173 (F): CB 39.661 39.661 39.376 0.285 RESID 173 (F): H 8.738 8.738 8.465 0.273 RESID 174 (Q): N 117.198 117.198 118.664 -1.466 RESID 174 (Q): C 178.868 178.868 177.753 1.115 RESID 174 (Q): CA 59.069 59.069 59.206 -0.137 RESID 174 (Q): CB 27.520 27.520 28.646 -1.126 RESID 174 (Q): H 8.912 8.912 8.267 0.645 RESID 175 (H): N 120.697 120.697 118.710 1.987 RESID 175 (H): C 177.236 177.236 178.222 -0.986 RESID 175 (H): CA 59.715 59.715 59.627 0.088 RESID 175 (H): CB 29.579 29.579 29.829 -0.250 RESID 175 (H): H 8.165 8.165 7.633 0.532 RESID 176 (V): N 117.927 117.927 119.736 -1.809 RESID 176 (V): C 178.749 178.749 178.370 0.379 RESID 176 (V): CA 65.632 65.632 66.241 -0.609 RESID 176 (V): CB 30.616 30.616 31.365 -0.749 RESID 176 (V): H 7.654 7.654 8.057 -0.403 RESID 177 (I): N 117.636 117.636 117.178 0.458 RESID 177 (I): C 178.331 178.331 176.486 1.845 RESID 177 (I): CA 62.512 62.512 63.417 -0.905 RESID 177 (I): CB 35.259 35.259 36.893 -1.634 RESID 177 (I): H 7.540 7.540 7.755 -0.215 RESID 178 (S): C 174.450 174.450 174.932 -0.482 RESID 178 (S): CA 60.450 60.450 57.969 2.481 RESID 178 (S): CB 62.849 62.849 63.193 -0.344 RESID 179 (R): N 118.073 118.073 122.001 -3.928 RESID 179 (R): C 176.778 176.778 175.264 1.514 RESID 179 (R): CA 55.196 55.196 57.007 -1.811 RESID 179 (R): CB 29.291 29.291 31.516 -2.225 RESID 179 (R): H 6.975 6.975 7.541 -0.566 RESID 180 (S): N 117.927 117.927 113.685 4.242 RESID 180 (S): CA 55.949 55.949 55.927 0.022 RESID 180 (S): CB 63.786 63.786 65.298 -1.512 RESID 180 (S): H 7.391 7.391 7.571 -0.180 RESID 183 (F): C 176.466 176.466 177.989 -1.523 RESID 183 (F): CA 57.576 57.576 61.472 -3.896 RESID 183 (F): CB 39.466 39.466 38.495 0.971 RESID 184 (A): N 123.904 123.904 121.757 2.147 RESID 184 (A): CA 55.030 55.030 55.266 -0.236 RESID 184 (A): CB 18.190 18.190 18.332 -0.142 RESID 184 (A): H 8.032 8.032 7.760 0.272 RESID 188 (K): C 175.805 175.805 175.888 -0.083 RESID 188 (K): CA 56.150 56.150 59.359 -3.209 RESID 188 (K): CB 31.554 31.554 32.892 -1.338 RESID 189 (I): N 122.155 122.155 116.943 5.212 RESID 189 (I): C 175.725 175.725 174.827 0.898 RESID 189 (I): CA 60.541 60.541 59.631 0.910 RESID 189 (I): CB 37.939 37.939 38.980 -1.041 RESID 189 (I): H 7.940 7.940 8.164 -0.224 RESID 190 (V): N 125.945 125.945 126.583 -0.638 RESID 190 (V): C 174.938 174.938 174.697 0.241 RESID 190 (V): CA 61.870 61.870 61.489 0.381 RESID 190 (V): CB 31.892 31.892 34.107 -2.215 RESID 190 (V): H 8.076 8.076 8.529 -0.453 N HA C CA CB H RESID 10 (K): ----- ----- 0.808 0.838 -0.684 ----- RESID 11 (E): 0.521 ----- 0.361 0.920 -0.713 0.739 RESID 12 (L): 1.510 ----- -0.276 -0.460 -0.582 -0.326 RESID 13 (L): -0.487 ----- 1.066 -0.106 -0.262 0.761 RESID 14 (A): -0.488 ----- 0.492 -0.250 -0.413 -0.175 RESID 15 (E): 1.391 ----- 1.279 -0.124 -1.008 -0.089 RESID 16 (Y): -0.719 ----- 0.576 -0.593 -1.005 0.910 RESID 17 (Q): 2.810 ----- -0.345 0.578 0.070 0.567 RESID 18 (D): -2.749 ----- 0.130 -1.187 -0.383 -0.100 RESID 19 (L): -1.857 ----- 0.448 0.823 0.843 -1.089 RESID 20 (T): -4.865 ----- -2.347 -2.593 0.815 -0.679 RESID 21 (F): -4.173 ----- 0.197 -1.368 -2.769 -0.091 RESID 22 (L): -0.246 ----- -0.014 0.140 2.069 -0.396 RESID 23 (T): -7.409 ----- 1.203 -1.775 1.291 0.421 RESID 24 (K): 1.591 ----- -0.396 3.101 -2.095 0.338 RESID 25 (Q): -5.081 ----- 0.969 -0.293 -1.367 -0.149 RESID 26 (E): -0.358 ----- 0.405 -0.341 0.784 -0.299 RESID 27 (I): 4.284 ----- -0.496 2.587 0.360 0.791 RESID 28 (L): -1.753 ----- 1.771 -0.043 -0.942 -0.095 RESID 29 (L): 1.320 ----- 0.547 0.058 -0.721 -0.235 RESID 30 (A): 1.077 ----- 0.495 0.002 0.209 0.120 RESID 31 (H): -0.509 ----- 0.201 2.478 0.409 0.430 RESID 32 (R): 2.077 ----- 0.735 0.230 -1.059 0.204 RESID 33 (R): -0.370 ----- -0.564 -0.292 -1.120 0.393 RESID 34 (F): 3.252 ----- -0.092 1.415 1.169 0.204 RESID 35 (C): -4.187 ----- 0.937 2.261 -0.172 0.443 RESID 36 (E): -2.055 ----- -0.445 -0.788 -1.030 -0.254 RESID 37 (L): -1.032 ----- -0.626 -2.039 -1.298 -0.167 RESID 38 (L): 0.425 ----- 0.170 0.041 -1.926 -0.160 RESID 40 (Q): ----- ----- -0.553 0.138 -0.442 ----- RESID 41 (E): -0.912 ----- -0.773 -0.123 -1.411 0.774 RESID 42 (Q): 1.502 ----- -1.869 -0.269 0.874 -0.130 RESID 43 (R): -4.268 ----- 0.202 -0.011 -1.160 -0.310 RESID 44 (S): -0.945 ----- -0.476 -1.258 0.108 -0.306 RESID 45 (V): ----- ----- 0.765 2.070 -1.551 ----- RESID 46 (E): -1.031 ----- 1.659 0.704 -0.963 0.250 RESID 47 (S): 0.626 ----- 2.600 0.252 -1.418 -0.041 RESID 48 (S): 1.979 ----- 0.396 0.033 0.030 1.155 RESID 49 (L): 0.250 ----- -1.080 -0.138 -2.063 -0.975 RESID 50 (R): -1.221 ----- 0.139 -1.674 -0.679 -0.749 RESID 51 (A): 2.738 ----- 0.935 1.165 -0.030 -0.253 RESID 52 (Q): -1.664 ----- -0.079 -1.280 0.322 -0.115 RESID 53 (V): 3.484 ----- -0.128 0.411 -1.231 0.931 RESID 54 (P): ----- ----- 1.037 -1.325 -0.125 ----- RESID 55 (F): 0.574 ----- -0.325 -2.797 -3.214 -0.696 RESID 56 (E): -1.114 ----- 0.243 0.469 0.356 0.240 RESID 57 (Q): -3.283 ----- -0.323 -1.157 1.292 -1.288 RESID 58 (I): 3.284 ----- -1.303 -1.223 -1.219 -0.414 RESID 59 (L): -3.095 ----- -0.671 -0.312 -0.817 0.970 RESID 60 (S): -2.585 ----- 0.202 -0.751 1.570 -0.428 RESID 61 (L): 1.677 ----- 1.741 1.788 -2.748 0.376 RESID 62 (P): ----- ----- -0.312 -0.090 -0.986 ----- RESID 63 (E): -0.905 ----- -1.621 0.788 -1.522 1.153 RESID 64 (L): -3.157 ----- -1.211 -1.871 1.500 -0.502 RESID 65 (K): -1.543 ----- -1.006 0.941 -0.979 -0.212 RESID 66 (A): ----- ----- -0.664 -2.439 -0.596 ----- RESID 67 (N): 5.403 ----- 2.060 0.552 1.611 0.496 RESID 68 (P): ----- ----- 2.004 0.245 0.073 ----- RESID 69 (F): 2.971 ----- 1.196 0.749 0.393 1.556 RESID 70 (K): -2.821 ----- -1.850 0.529 -1.006 -0.246 RESID 71 (E): 0.616 ----- -0.126 0.987 -1.182 -0.231 RESID 72 (R): 0.238 ----- -0.868 -2.760 -1.506 0.048 RESID 73 (I): -1.936 ----- -0.558 0.504 -0.725 0.024 RESID 74 (C): -2.726 ----- -1.940 2.502 -1.672 -0.696 RESID 75 (R): -5.179 ----- 0.661 -0.028 -0.770 -0.744 RESID 76 (V): 0.329 ----- -0.111 -0.192 -0.996 0.050 RESID 77 (F): -2.062 ----- -0.787 1.435 -1.692 -0.380 RESID 78 (S): -1.394 ----- 3.142 0.209 -0.119 -0.909 RESID 79 (T): 4.207 ----- 2.022 0.406 -0.623 1.252 RESID 80 (S): -1.763 ----- 2.866 -0.438 -1.204 -0.249 RESID 81 (P): ----- ----- 1.196 0.996 -0.646 ----- RESID 82 (A): -1.841 ----- 0.593 0.122 -1.575 -0.095 RESID 83 (K): 0.456 ----- 0.227 -0.885 -1.215 0.006 RESID 84 (D): -2.301 ----- -0.276 -1.978 -0.293 -0.481 RESID 85 (S): 0.893 ----- -0.137 0.026 -0.975 -0.105 RESID 86 (L): 1.637 ----- 0.025 1.151 -0.959 1.136 RESID 87 (S): 3.649 ----- 0.873 -0.904 1.045 -0.002 RESID 88 (F): -0.880 ----- 0.597 2.857 -1.354 1.232 RESID 89 (E): -4.119 ----- 0.070 1.255 -0.695 1.156 RESID 90 (D): 2.244 ----- -1.091 -0.236 1.072 -0.853 RESID 91 (F): 0.796 ----- -0.472 -1.599 0.087 0.245 RESID 92 (L): -1.086 ----- 0.867 -0.526 -1.476 0.571 RESID 93 (D): 0.589 ----- -1.472 -0.858 -1.219 -0.156 RESID 94 (L): 0.381 ----- -0.234 -0.672 -0.979 -0.774 RESID 95 (L): -2.760 ----- 2.174 -0.552 -0.921 0.359 RESID 96 (S): 1.430 ----- -0.598 ----- ----- 0.806 RESID 97 (V): -2.315 ----- -1.061 -1.062 -1.635 -0.975 RESID 98 (F): -0.577 ----- 0.533 1.075 -0.421 -1.230 RESID 99 (S): 1.266 ----- 1.887 -1.723 -0.132 -0.379 RESID 100 (D): ----- ----- -0.328 0.880 -2.207 ----- RESID 101 (T): -4.853 ----- -0.117 -2.159 -0.431 0.192 RESID 102 (A): -0.844 ----- 0.202 -0.668 0.574 -0.559 RESID 103 (T): -4.981 ----- -0.452 0.281 -1.366 -1.238 RESID 104 (P): ----- ----- -0.024 -1.123 -1.066 ----- RESID 105 (D): 0.326 ----- -0.411 -0.101 -0.960 -0.230 RESID 106 (I): 2.365 ----- 0.023 0.335 -0.029 -0.073 RESID 107 (K): -0.702 ----- -0.506 -0.402 0.731 -1.249 RESID 108 (S): -2.327 ----- -1.320 -0.190 0.834 0.454 RESID 109 (H): -0.726 ----- 0.231 -1.240 -0.239 0.232 RESID 110 (Y): -2.635 ----- -0.039 2.061 -0.107 -0.871 RESID 111 (A): -0.690 ----- -3.079 0.088 -0.468 -0.504 RESID 112 (F): -3.629 ----- -1.580 0.713 -0.626 -0.637 RESID 113 (R): -5.454 ----- 1.157 -1.036 -1.097 -0.558 RESID 114 (I): 2.164 ----- -1.350 0.365 -2.510 -0.315 RESID 115 (F): -0.148 ----- -3.102 -5.049 -2.957 -1.303 RESID 116 (D): -0.750 ----- -1.311 -2.586 -2.721 -0.524 RESID 117 (F): -5.969 ----- 1.397 1.363 -0.095 -0.600 RESID 118 (D): -0.418 ----- 0.273 -2.782 -1.423 -0.038 RESID 119 (D): 0.483 ----- -0.375 0.651 0.748 0.202 RESID 120 (D): 2.036 ----- 1.271 -0.852 -0.462 -0.067 RESID 121 (G): 7.470 ----- -0.744 -0.098 ----- 2.301 RESID 122 (T): -7.566 ----- -1.150 -2.921 2.188 -0.050 RESID 123 (L): 2.339 ----- 0.177 0.133 -5.681 1.379 RESID 124 (N): 4.123 ----- ----- -1.250 -1.087 0.373 RESID 125 (R): ----- ----- -0.179 0.273 -0.756 ----- RESID 126 (E): 0.506 ----- 0.179 -0.084 -1.297 -0.865 RESID 127 (D): 0.546 ----- 2.095 0.772 0.302 -0.969 RESID 128 (L): ----- ----- -0.753 -0.735 -0.554 ----- RESID 129 (S): 1.696 ----- -0.695 -0.382 -0.165 0.095 RESID 130 (R): 0.234 ----- 0.756 0.116 -2.433 -0.038 RESID 131 (L): 0.884 ----- -0.049 0.790 -0.319 0.568 RESID 132 (V): 4.057 ----- 1.872 -0.048 -0.994 0.132 RESID 133 (N): 0.178 ----- 0.346 0.085 -0.247 0.389 RESID 134 (C): -0.857 ----- -1.331 -1.815 -0.544 -0.333 RESID 135 (L): -1.112 ----- -0.918 -1.109 -0.346 -0.051 RESID 136 (T): -3.981 ----- 0.454 -3.194 0.564 -0.130 RESID 137 (G): 2.188 ----- 1.824 0.435 ----- -0.017 RESID 138 (E): -2.424 ----- -0.769 -0.951 -0.314 0.468 RESID 139 (G): -2.459 ----- 1.175 0.083 ----- -0.560 RESID 141 (D): ----- ----- -0.231 -0.188 -0.714 ----- RESID 142 (T): -1.058 ----- -0.586 -0.811 0.080 -0.136 RESID 143 (R): 3.553 ----- 1.048 -1.357 1.221 -0.621 RESID 144 (L): 1.485 ----- 2.032 1.171 -3.210 0.228 RESID 145 (S): 2.213 ----- 1.292 -2.312 1.238 0.402 RESID 147 (S): ----- ----- 1.083 -0.439 -0.349 ----- RESID 148 (E): 3.215 ----- 0.782 -0.239 0.665 -0.790 RESID 149 (M): 0.523 ----- -0.738 1.643 -0.827 0.572 RESID 150 (K): -0.855 ----- -0.804 -0.124 -0.941 -0.342 RESID 151 (Q): -0.304 ----- -0.445 0.715 -0.237 -0.211 RESID 152 (L): -1.702 ----- 0.589 -0.027 -0.683 0.198 RESID 153 (I): 1.267 ----- -0.522 1.544 0.657 0.555 RESID 154 (D): -0.886 ----- 0.617 -0.105 -1.008 0.579 RESID 155 (N): 1.667 ----- -0.155 0.318 -0.286 -0.075 RESID 156 (I): 1.179 ----- 2.232 -0.471 -0.431 0.531 RESID 157 (L): 1.544 ----- -0.448 -0.117 -1.430 -0.093 RESID 158 (E): 1.758 ----- -0.300 -0.141 -0.939 0.329 RESID 159 (E): -3.303 ----- 0.350 -0.884 0.384 -0.513 RESID 160 (S): -2.653 ----- -0.129 -0.737 1.105 -0.421 RESID 161 (D): 0.204 ----- 1.076 -1.976 -2.654 0.486 RESID 162 (I): 4.347 ----- 2.258 0.374 -1.817 -0.645 RESID 163 (D): -1.556 ----- -0.363 -1.738 -1.086 0.060 RESID 164 (R): 0.029 ----- 0.241 -0.393 -2.972 -0.608 RESID 165 (D): 2.110 ----- 0.019 -1.719 -0.264 0.476 RESID 166 (G): 7.642 ----- -0.489 -0.281 ----- 1.756 RESID 167 (T): -0.515 ----- 0.711 -1.202 0.179 -0.315 RESID 168 (I): 2.012 ----- 0.717 -1.209 -2.569 1.149 RESID 169 (N): -15.472 ----- -1.140 -0.625 -1.317 0.922 RESID 170 (L): 0.709 ----- -0.109 0.124 -0.865 -0.344 RESID 171 (S): -0.150 ----- 0.997 -0.566 -0.234 -0.248 RESID 172 (E): 2.385 ----- 0.354 -0.017 -0.810 -0.634 RESID 173 (F): 0.368 ----- -0.794 -0.223 0.285 0.273 RESID 174 (Q): -1.466 ----- 1.115 -0.137 -1.126 0.645 RESID 175 (H): 1.987 ----- -0.986 0.088 -0.250 0.532 RESID 176 (V): -1.809 ----- 0.379 -0.609 -0.749 -0.403 RESID 177 (I): 0.458 ----- 1.845 -0.905 -1.634 -0.215 RESID 178 (S): ----- ----- -0.482 2.481 -0.344 ----- RESID 179 (R): -3.928 ----- 1.514 -1.811 -2.225 -0.566 RESID 180 (S): 4.242 ----- ----- 0.022 -1.512 -0.180 RESID 183 (F): ----- ----- -1.523 -3.896 0.971 ----- RESID 184 (A): 2.147 ----- ----- -0.236 -0.142 0.272 RESID 188 (K): ----- ----- -0.083 -3.209 -1.338 ----- RESID 189 (I): 5.212 ----- 0.898 0.910 -1.041 -0.224 RESID 190 (V): -0.638 ----- 0.241 0.381 -2.215 -0.453 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 157 Average Difference: 0.268 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 171 Average Difference: -0.119 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 173 Average Difference: 0.255 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 169 Average Difference: 0.651 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 157 Average Difference: 0.010 +/- 0.633 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 119.925 -2.872 RESID 9 (S): C 174.637 174.637 175.535 -0.898 RESID 9 (S): CA 57.078 57.078 57.515 -0.437 RESID 9 (S): CB 64.513 64.513 64.653 -0.141 RESID 9 (S): H 7.690 7.690 8.240 -0.550 RESID 10 (K): C 178.968 178.968 177.726 1.242 RESID 10 (K): CA 59.051 59.051 58.085 0.966 RESID 10 (K): CB 31.337 31.337 31.912 -0.575 RESID 11 (E): N 120.114 120.114 119.574 0.540 RESID 11 (E): C 178.968 178.968 178.648 0.320 RESID 11 (E): CA 59.607 59.607 58.759 0.848 RESID 11 (E): CB 27.967 27.967 28.661 -0.694 RESID 11 (E): H 8.720 8.720 7.959 0.761 RESID 12 (L): N 122.738 122.738 121.113 1.625 RESID 12 (L): C 178.749 178.749 178.946 -0.197 RESID 12 (L): CA 57.025 57.025 57.463 -0.438 RESID 12 (L): CB 41.114 41.114 41.705 -0.591 RESID 12 (L): H 7.613 7.613 7.986 -0.373 RESID 13 (L): N 118.510 118.510 119.214 -0.704 RESID 13 (L): C 178.788 178.788 177.660 1.128 RESID 13 (L): CA 57.670 57.670 57.868 -0.198 RESID 13 (L): CB 41.049 41.049 41.273 -0.224 RESID 13 (L): H 8.252 8.252 7.612 0.640 RESID 14 (A): N 119.968 119.968 121.206 -1.238 RESID 14 (A): C 180.023 180.023 179.660 0.363 RESID 14 (A): CA 54.542 54.542 54.703 -0.161 RESID 14 (A): CB 17.430 17.430 17.874 -0.444 RESID 14 (A): H 7.664 7.664 7.938 -0.274 RESID 15 (E): N 119.239 119.239 118.235 1.004 RESID 15 (E): C 179.326 179.326 178.161 1.165 RESID 15 (E): CA 58.639 58.639 58.745 -0.106 RESID 15 (E): CB 28.443 28.443 29.581 -1.138 RESID 15 (E): H 7.501 7.501 7.681 -0.180 RESID 16 (Y): N 117.053 117.053 118.023 -0.970 RESID 16 (Y): C 178.868 178.868 178.444 0.424 RESID 16 (Y): CA 60.037 60.037 60.581 -0.544 RESID 16 (Y): CB 37.352 37.352 38.526 -1.174 RESID 16 (Y): H 8.156 8.156 7.229 0.927 RESID 17 (Q): N 121.718 121.718 119.007 2.711 RESID 17 (Q): C 176.938 176.938 177.471 -0.533 RESID 17 (Q): CA 58.531 58.531 58.208 0.323 RESID 17 (Q): CB 28.512 28.512 28.295 0.217 RESID 17 (Q): H 8.287 8.287 7.989 0.298 RESID 18 (D): N 117.636 117.636 119.887 -2.251 RESID 18 (D): C 177.336 177.336 177.232 0.104 RESID 18 (D): CA 55.593 55.593 56.748 -1.155 RESID 18 (D): CB 40.563 40.563 40.898 -0.335 RESID 18 (D): H 7.448 7.448 7.638 -0.191 RESID 19 (L): N 117.782 117.782 117.799 -0.017 RESID 19 (L): C 176.938 176.938 176.454 0.484 RESID 19 (L): CA 55.538 55.538 53.967 1.571 RESID 19 (L): CB 42.930 42.930 42.079 0.851 RESID 19 (L): H 7.444 7.444 8.593 -1.149 RESID 20 (T): N 109.763 109.763 113.510 -3.747 RESID 20 (T): C 173.096 173.096 174.830 -1.734 RESID 20 (T): CA 60.145 60.145 62.603 -2.458 RESID 20 (T): CB 71.461 71.461 71.237 0.224 RESID 20 (T): H 7.348 7.348 8.106 -0.758 RESID 21 (F): N 117.490 117.490 121.828 -4.338 RESID 21 (F): C 175.465 175.465 175.359 0.106 RESID 21 (F): CA 56.810 56.810 58.554 -1.744 RESID 21 (F): CB 37.305 37.305 39.497 -2.192 RESID 21 (F): H 7.686 7.686 7.732 -0.046 RESID 22 (L): N 120.260 120.260 119.709 0.551 RESID 22 (L): C 177.017 177.017 176.947 0.070 RESID 22 (L): CA 54.012 54.012 53.972 0.040 RESID 22 (L): CB 43.157 43.157 41.362 1.795 RESID 22 (L): H 7.350 7.350 7.746 -0.396 RESID 23 (T): N 111.076 111.076 117.999 -6.923 RESID 23 (T): C 176.002 176.002 174.767 1.235 RESID 23 (T): CA 60.468 60.468 62.210 -1.742 RESID 23 (T): CB 71.212 71.212 69.985 1.227 RESID 23 (T): H 8.666 8.666 8.225 0.441 RESID 24 (K): N 120.260 120.260 118.670 1.590 RESID 24 (K): C 178.231 178.231 178.624 -0.393 RESID 24 (K): CA 60.549 60.549 57.445 3.104 RESID 24 (K): CB 31.418 31.418 33.506 -2.088 RESID 24 (K): H 8.598 8.598 8.233 0.365 RESID 25 (Q): N 116.324 116.324 121.400 -5.076 RESID 25 (Q): C 179.047 179.047 178.038 1.009 RESID 25 (Q): CA 58.961 58.961 59.220 -0.259 RESID 25 (Q): CB 27.273 27.273 28.644 -1.371 RESID 25 (Q): H 8.390 8.390 8.535 -0.145 RESID 26 (E): N 119.677 119.677 119.921 -0.244 RESID 26 (E): C 179.804 179.804 179.427 0.377 RESID 26 (E): CA 59.069 59.069 59.374 -0.305 RESID 26 (E): CB 30.325 30.325 29.488 0.837 RESID 26 (E): H 7.644 7.644 7.955 -0.311 RESID 27 (I): N 123.613 123.613 119.299 4.314 RESID 27 (I): C 177.634 177.634 178.095 -0.461 RESID 27 (I): CA 65.309 65.309 62.709 2.600 RESID 27 (I): CB 37.072 37.072 36.723 0.349 RESID 27 (I): H 8.344 8.344 7.592 0.752 RESID 28 (L): N 120.697 120.697 122.574 -1.877 RESID 28 (L): C 180.620 180.620 178.854 1.766 RESID 28 (L): CA 58.101 58.101 58.142 -0.040 RESID 28 (L): CB 40.746 40.746 41.729 -0.983 RESID 28 (L): H 8.046 8.046 8.117 -0.071 RESID 29 (L): N 121.426 121.426 119.983 1.443 RESID 29 (L): C 178.968 178.968 178.441 0.527 RESID 29 (L): CA 57.670 57.670 57.612 0.058 RESID 29 (L): CB 40.573 40.573 41.317 -0.744 RESID 29 (L): H 7.998 7.998 8.357 -0.359 RESID 30 (A): N 122.447 122.447 121.197 1.250 RESID 30 (A): C 179.804 179.804 179.271 0.533 RESID 30 (A): CA 55.196 55.196 55.124 0.071 RESID 30 (A): CB 18.104 18.104 17.858 0.246 RESID 30 (A): H 8.380 8.380 8.191 0.189 RESID 31 (H): N 118.656 118.656 119.271 -0.615 RESID 31 (H): C 177.475 177.475 177.395 0.080 RESID 31 (H): CA 61.759 61.759 59.362 2.397 RESID 31 (H): CB 30.619 30.619 30.141 0.478 RESID 31 (H): H 8.760 8.760 8.242 0.518 RESID 32 (R): N 121.135 121.135 119.177 1.958 RESID 32 (R): C 179.366 179.366 178.597 0.769 RESID 32 (R): CA 59.607 59.607 59.407 0.200 RESID 32 (R): CB 28.965 28.965 30.020 -1.055 RESID 32 (R): H 7.926 7.926 7.713 0.213 RESID 33 (R): N 118.219 118.219 118.565 -0.346 RESID 33 (R): C 178.669 178.669 179.233 -0.564 RESID 33 (R): CA 59.148 59.148 59.430 -0.282 RESID 33 (R): CB 29.158 29.158 30.262 -1.104 RESID 33 (R): H 8.302 8.302 7.795 0.507 RESID 34 (F): N 120.989 120.989 117.821 3.168 RESID 34 (F): C 177.435 177.435 177.536 -0.101 RESID 34 (F): CA 61.221 61.221 59.914 1.307 RESID 34 (F): CB 39.549 39.549 38.396 1.153 RESID 34 (F): H 8.675 8.675 8.429 0.246 RESID 35 (C): N 114.283 114.283 118.518 -4.235 RESID 35 (C): C 176.958 176.958 176.031 0.927 RESID 35 (C): CA 63.803 63.803 62.052 1.751 RESID 35 (C): CB 26.616 26.616 26.834 -0.218 RESID 35 (C): H 8.147 8.147 7.758 0.389 RESID 36 (E): N 116.615 116.615 118.817 -2.202 RESID 36 (E): C 177.276 177.276 177.734 -0.458 RESID 36 (E): CA 57.886 57.886 58.646 -0.760 RESID 36 (E): CB 28.634 28.634 29.654 -1.020 RESID 36 (E): H 7.237 7.237 7.489 -0.252 RESID 37 (L): N 116.615 116.615 117.590 -0.975 RESID 37 (L): C 176.778 176.778 177.452 -0.674 RESID 37 (L): CA 54.120 54.120 56.346 -2.226 RESID 37 (L): CB 40.759 40.759 42.130 -1.371 RESID 37 (L): H 7.188 7.188 7.332 -0.144 RESID 38 (L): N 119.531 119.531 119.021 0.510 RESID 38 (L): C 174.848 174.848 174.596 0.252 RESID 38 (L): CA 51.753 51.753 51.781 -0.028 RESID 38 (L): CB 40.718 40.718 42.523 -1.805 RESID 38 (L): H 7.060 7.060 7.277 -0.217 RESID 40 (Q): C 177.754 177.754 178.311 -0.557 RESID 40 (Q): CA 59.266 59.266 59.164 0.102 RESID 40 (Q): CB 27.840 27.840 28.287 -0.447 RESID 41 (E): N 117.053 117.053 117.905 -0.852 RESID 41 (E): C 177.276 177.276 178.068 -0.792 RESID 41 (E): CA 58.208 58.208 58.309 -0.100 RESID 41 (E): CB 27.906 27.906 29.320 -1.413 RESID 41 (E): H 9.287 9.287 8.516 0.771 RESID 42 (Q): N 119.094 119.094 117.645 1.449 RESID 42 (Q): C 174.171 174.171 176.059 -1.888 RESID 42 (Q): CA 54.765 54.765 55.028 -0.263 RESID 42 (Q): CB 29.269 29.269 28.382 0.887 RESID 42 (Q): H 8.006 8.006 8.170 -0.164 RESID 43 (R): N 115.157 115.157 119.458 -4.301 RESID 43 (R): C 176.221 176.221 176.016 0.205 RESID 43 (R): CA 57.132 57.132 57.085 0.047 RESID 43 (R): CB 29.178 29.178 30.328 -1.150 RESID 43 (R): H 7.039 7.039 7.346 -0.307 RESID 44 (S): N 114.720 114.720 115.817 -1.097 RESID 44 (S): C 175.505 175.505 175.979 -0.474 RESID 44 (S): CA 57.532 57.532 58.758 -1.226 RESID 44 (S): CB 63.911 63.911 63.759 0.152 RESID 44 (S): H 7.641 7.641 7.945 -0.304 RESID 45 (V): C 178.271 178.271 177.543 0.728 RESID 45 (V): CA 67.336 67.336 65.315 2.021 RESID 45 (V): CB 30.411 30.411 31.946 -1.535 RESID 46 (E): N 118.365 118.365 119.332 -0.967 RESID 46 (E): C 179.187 179.187 177.547 1.640 RESID 46 (E): CA 59.715 59.715 59.005 0.710 RESID 46 (E): CB 28.212 28.212 29.168 -0.956 RESID 46 (E): H 8.862 8.862 8.662 0.200 RESID 47 (S): N 114.137 114.137 113.683 0.454 RESID 47 (S): C 178.251 178.251 175.763 2.488 RESID 47 (S): CA 61.113 61.113 60.935 0.178 RESID 47 (S): CB 62.543 62.543 63.986 -1.443 RESID 47 (S): H 7.588 7.588 7.627 -0.039 RESID 48 (S): N 121.280 121.280 119.330 1.950 RESID 48 (S): C 176.102 176.102 175.746 0.356 RESID 48 (S): CA 61.544 61.544 61.579 -0.035 RESID 48 (S): CB 63.348 63.348 63.327 0.021 RESID 48 (S): H 8.785 8.785 7.749 1.036 RESID 49 (L): N 120.551 120.551 120.258 0.293 RESID 49 (L): C 177.555 177.555 178.613 -1.058 RESID 49 (L): CA 56.164 56.164 56.292 -0.128 RESID 49 (L): CB 40.180 40.180 42.258 -2.078 RESID 49 (L): H 7.216 7.216 8.198 -0.982 RESID 50 (R): N 116.469 116.469 117.695 -1.226 RESID 50 (R): C 175.942 175.942 175.861 0.081 RESID 50 (R): CA 54.765 54.765 56.412 -1.647 RESID 50 (R): CB 30.681 30.681 31.425 -0.744 RESID 50 (R): H 7.394 7.394 8.139 -0.745 RESID 51 (A): N 123.904 123.904 121.325 2.579 RESID 51 (A): C 176.778 176.778 175.859 0.919 RESID 51 (A): CA 52.291 52.291 51.142 1.149 RESID 51 (A): CB 21.048 21.048 21.054 -0.006 RESID 51 (A): H 7.263 7.263 7.592 -0.329 RESID 52 (Q): N 118.073 118.073 119.367 -1.294 RESID 52 (Q): C 175.524 175.524 175.381 0.143 RESID 52 (Q): CA 53.797 53.797 55.014 -1.217 RESID 52 (Q): CB 30.216 30.216 30.208 0.008 RESID 52 (Q): H 8.283 8.283 8.381 -0.098 RESID 53 (V): N 124.925 124.925 121.412 3.513 RESID 53 (V): C 173.753 173.753 173.828 -0.075 RESID 53 (V): CA 58.854 58.854 58.374 0.480 RESID 53 (V): CB 33.022 33.022 34.344 -1.322 RESID 53 (V): H 9.093 9.093 8.172 0.921 RESID 54 (P): C 178.132 178.132 177.072 1.060 RESID 54 (P): CA 62.171 62.171 63.467 -1.296 RESID 54 (P): CB 32.256 32.256 32.396 -0.140 RESID 55 (F): N 120.406 120.406 119.766 0.640 RESID 55 (F): C 177.236 177.236 177.592 -0.356 RESID 55 (F): CA 57.886 57.886 60.772 -2.886 RESID 55 (F): CB 36.267 36.267 39.524 -3.257 RESID 55 (F): H 7.897 7.897 8.602 -0.705 RESID 56 (E): N 117.636 117.636 118.741 -1.105 RESID 56 (E): C 178.410 178.410 178.183 0.227 RESID 56 (E): CA 60.145 60.145 59.672 0.473 RESID 56 (E): CB 28.377 28.377 28.054 0.323 RESID 56 (E): H 9.202 9.202 8.925 0.277 RESID 57 (Q): N 114.429 114.429 117.722 -3.293 RESID 57 (Q): C 178.012 178.012 178.378 -0.366 RESID 57 (Q): CA 57.347 57.347 58.519 -1.172 RESID 57 (Q): CB 29.353 29.353 28.057 1.296 RESID 57 (Q): H 7.332 7.332 8.623 -1.291 RESID 58 (I): N 120.989 120.989 117.319 3.670 RESID 58 (I): C 177.236 177.236 178.615 -1.379 RESID 58 (I): CA 60.791 60.791 61.662 -0.871 RESID 58 (I): CB 35.292 35.292 36.453 -1.161 RESID 58 (I): H 7.375 7.375 7.861 -0.486 RESID 59 (L): N 116.469 116.469 118.132 -1.663 RESID 59 (L): C 176.360 176.360 176.622 -0.262 RESID 59 (L): CA 56.379 56.379 56.706 -0.327 RESID 59 (L): CB 40.675 40.675 41.827 -1.152 RESID 59 (L): H 8.144 8.144 7.563 0.581 RESID 60 (S): N 110.347 110.347 113.710 -3.363 RESID 60 (S): C 174.708 174.708 174.427 0.281 RESID 60 (S): CA 58.316 58.316 59.338 -1.022 RESID 60 (S): CB 64.074 64.074 62.594 1.480 RESID 60 (S): H 7.038 7.038 7.427 -0.389 RESID 61 (L): N 124.633 124.633 122.820 1.813 RESID 61 (L): C 176.599 176.599 174.826 1.773 RESID 61 (L): CA 53.689 53.689 51.939 1.750 RESID 61 (L): CB 39.403 39.403 42.082 -2.679 RESID 61 (L): H 7.674 7.674 7.310 0.364 RESID 62 (P): C 178.457 178.457 178.455 0.002 RESID 62 (P): CA 65.328 65.328 65.198 0.131 RESID 62 (P): CB 30.910 30.910 31.834 -0.924 RESID 63 (E): N 117.198 117.198 117.955 -0.757 RESID 63 (E): C 176.280 176.280 177.879 -1.599 RESID 63 (E): CA 59.694 59.694 58.891 0.803 RESID 63 (E): CB 27.724 27.724 29.114 -1.390 RESID 63 (E): H 10.005 10.005 8.582 1.423 RESID 64 (L): N 115.595 115.595 118.628 -3.033 RESID 64 (L): C 178.197 178.197 179.382 -1.185 RESID 64 (L): CA 54.261 54.261 56.188 -1.927 RESID 64 (L): CB 43.794 43.794 42.270 1.524 RESID 64 (L): H 7.347 7.347 7.873 -0.526 RESID 65 (K): N 119.677 119.677 121.082 -1.405 RESID 65 (K): C 176.891 176.891 177.873 -0.982 RESID 65 (K): CA 59.957 59.957 58.998 0.959 RESID 65 (K): CB 31.530 31.530 32.522 -0.992 RESID 65 (K): H 7.841 7.841 7.886 -0.045 RESID 66 (A): C 176.503 176.503 177.174 -0.671 RESID 66 (A): CA 50.826 50.826 53.211 -2.385 RESID 66 (A): CB 18.095 18.095 18.678 -0.583 RESID 67 (N): N 123.467 123.467 118.052 5.415 RESID 67 (N): C 175.955 175.955 173.890 2.065 RESID 67 (N): CA 50.930 50.930 50.411 0.519 RESID 67 (N): CB 40.190 40.190 38.629 1.561 RESID 67 (N): H 7.847 7.847 7.355 0.492 RESID 68 (P): C 176.918 176.918 174.942 1.976 RESID 68 (P): CA 63.893 63.893 63.694 0.199 RESID 68 (P): CB 31.352 31.352 31.279 0.073 RESID 69 (F): N 116.178 116.178 113.186 2.992 RESID 69 (F): C 176.977 176.977 175.789 1.188 RESID 69 (F): CA 56.917 56.917 56.227 0.690 RESID 69 (F): CB 38.077 38.077 37.696 0.381 RESID 69 (F): H 9.006 9.006 7.475 1.531 RESID 70 (K): N 119.385 119.385 122.124 -2.739 RESID 70 (K): C 175.982 175.982 177.850 -1.868 RESID 70 (K): CA 60.468 60.468 59.846 0.622 RESID 70 (K): CB 31.026 31.026 32.045 -1.019 RESID 70 (K): H 7.693 7.693 7.999 -0.306 RESID 71 (E): N 120.406 120.406 119.921 0.485 RESID 71 (E): C 179.007 179.007 179.143 -0.136 RESID 71 (E): CA 60.576 60.576 59.613 0.963 RESID 71 (E): CB 28.082 28.082 29.294 -1.212 RESID 71 (E): H 8.549 8.549 8.793 -0.244 RESID 72 (R): N 119.677 119.677 119.520 0.157 RESID 72 (R): C 178.112 178.112 179.020 -0.908 RESID 72 (R): CA 56.487 56.487 59.264 -2.777 RESID 72 (R): CB 28.707 28.707 30.290 -1.583 RESID 72 (R): H 7.495 7.495 7.482 0.013 RESID 73 (I): N 119.094 119.094 121.041 -1.947 RESID 73 (I): C 177.276 177.276 177.887 -0.611 RESID 73 (I): CA 66.063 66.063 65.579 0.484 RESID 73 (I): CB 37.229 37.229 38.005 -0.776 RESID 73 (I): H 8.535 8.535 8.636 -0.101 RESID 74 (C): N 115.157 115.157 117.795 -2.638 RESID 74 (C): C 174.848 174.848 176.738 -1.890 RESID 74 (C): CA 65.094 65.094 62.721 2.373 RESID 74 (C): CB 24.567 24.567 26.320 -1.753 RESID 74 (C): H 7.235 7.235 7.952 -0.717 RESID 75 (R): N 115.886 115.886 121.128 -5.242 RESID 75 (R): C 178.470 178.470 177.788 0.682 RESID 75 (R): CA 59.499 59.499 59.546 -0.047 RESID 75 (R): CB 29.299 29.299 30.083 -0.784 RESID 75 (R): H 7.136 7.136 7.861 -0.725 RESID 76 (V): N 117.198 117.198 117.000 0.198 RESID 76 (V): C 177.236 177.236 177.298 -0.062 RESID 76 (V): CA 64.987 64.987 65.197 -0.210 RESID 76 (V): CB 30.847 30.847 31.879 -1.032 RESID 76 (V): H 8.043 8.043 8.037 0.006 RESID 77 (F): N 115.595 115.595 117.660 -2.065 RESID 77 (F): C 175.007 175.007 175.865 -0.858 RESID 77 (F): CA 60.468 60.468 59.102 1.366 RESID 77 (F): CB 38.786 38.786 40.506 -1.720 RESID 77 (F): H 7.436 7.436 7.806 -0.370 RESID 78 (S): N 112.533 112.533 113.714 -1.181 RESID 78 (S): C 177.156 177.156 173.691 3.465 RESID 78 (S): CA 58.639 58.639 58.498 0.141 RESID 78 (S): CB 64.208 64.208 64.139 0.069 RESID 78 (S): H 7.156 7.156 8.241 -1.085 RESID 79 (T): N 120.551 120.551 116.529 4.022 RESID 79 (T): C 175.763 175.763 173.657 2.106 RESID 79 (T): CA 61.328 61.328 60.933 0.395 RESID 79 (T): CB 68.647 68.647 69.600 -0.953 RESID 79 (T): H 9.267 9.267 8.291 0.976 RESID 80 (S): N 121.280 121.280 123.050 -1.770 RESID 80 (S): C 175.743 175.743 172.974 2.769 RESID 80 (S): CA 56.164 56.164 56.269 -0.105 RESID 80 (S): CB 63.221 63.221 63.565 -0.344 RESID 80 (S): H 8.120 8.120 8.189 -0.069 RESID 81 (P): C 177.654 177.654 176.525 1.129 RESID 81 (P): CA 65.399 65.399 64.288 1.111 RESID 81 (P): CB 31.382 31.382 32.020 -0.638 RESID 82 (A): N 117.927 117.927 119.753 -1.826 RESID 82 (A): C 177.077 177.077 176.487 0.590 RESID 82 (A): CA 51.430 51.430 51.300 0.130 RESID 82 (A): CB 18.023 18.023 19.588 -1.565 RESID 82 (A): H 7.961 7.961 8.063 -0.102 RESID 83 (K): N 115.449 115.449 114.855 0.594 RESID 83 (K): C 175.206 175.206 175.022 0.184 RESID 83 (K): CA 55.841 55.841 56.747 -0.906 RESID 83 (K): CB 29.460 29.460 30.714 -1.254 RESID 83 (K): H 7.984 7.984 7.981 0.003 RESID 84 (D): N 112.242 112.242 114.561 -2.319 RESID 84 (D): C 175.823 175.823 176.072 -0.249 RESID 84 (D): CA 52.291 52.291 54.281 -1.990 RESID 84 (D): CB 40.596 40.596 40.895 -0.299 RESID 84 (D): H 7.670 7.670 8.159 -0.489 RESID 85 (S): N 113.554 113.554 112.628 0.926 RESID 85 (S): C 172.897 172.897 173.016 -0.119 RESID 85 (S): CA 57.132 57.132 57.101 0.031 RESID 85 (S): CB 65.347 65.347 66.333 -0.986 RESID 85 (S): H 7.271 7.271 7.362 -0.091 RESID 86 (L): N 121.426 121.426 119.793 1.633 RESID 86 (L): C 176.400 176.400 176.400 0.000 RESID 86 (L): CA 54.550 54.550 53.340 1.210 RESID 86 (L): CB 44.020 44.020 44.982 -0.962 RESID 86 (L): H 9.179 9.179 8.059 1.120 RESID 87 (S): N 117.927 117.927 114.090 3.837 RESID 87 (S): C 174.808 174.808 173.934 0.874 RESID 87 (S): CA 56.056 56.056 57.111 -1.055 RESID 87 (S): CB 65.644 65.644 64.488 1.156 RESID 87 (S): H 8.305 8.305 8.281 0.024 RESID 88 (F): N 122.592 122.592 123.605 -1.013 RESID 88 (F): C 176.798 176.798 176.176 0.622 RESID 88 (F): CA 60.468 60.468 57.657 2.811 RESID 88 (F): CB 37.160 37.160 38.447 -1.287 RESID 88 (F): H 9.850 9.850 8.604 1.246 RESID 89 (E): N 117.782 117.782 122.126 -4.344 RESID 89 (E): C 178.490 178.490 178.312 0.178 RESID 89 (E): CA 60.145 60.145 58.761 1.385 RESID 89 (E): CB 28.048 28.048 29.000 -0.952 RESID 89 (E): H 8.233 8.233 7.067 1.166 RESID 90 (D): N 121.572 121.572 119.340 2.232 RESID 90 (D): C 177.714 177.714 178.798 -1.084 RESID 90 (D): CA 57.025 57.025 57.171 -0.146 RESID 90 (D): CB 41.699 41.699 40.545 1.154 RESID 90 (D): H 7.691 7.691 8.560 -0.869 RESID 91 (F): N 121.135 121.135 120.406 0.729 RESID 91 (F): C 176.460 176.460 176.883 -0.423 RESID 91 (F): CA 60.037 60.037 61.664 -1.627 RESID 91 (F): CB 39.201 39.201 39.099 0.102 RESID 91 (F): H 8.214 8.214 7.894 0.320 RESID 92 (L): N 118.365 118.365 119.390 -1.025 RESID 92 (L): C 179.187 179.187 178.398 0.789 RESID 92 (L): CA 57.132 57.132 57.674 -0.542 RESID 92 (L): CB 40.276 40.276 41.782 -1.506 RESID 92 (L): H 8.189 8.189 7.628 0.561 RESID 93 (D): N 120.843 120.843 120.082 0.761 RESID 93 (D): C 177.336 177.336 178.745 -1.409 RESID 93 (D): CA 57.240 57.240 57.928 -0.688 RESID 93 (D): CB 39.864 39.864 40.988 -1.124 RESID 93 (D): H 7.640 7.640 7.806 -0.166 RESID 94 (L): N 122.447 122.447 122.133 0.314 RESID 94 (L): C 177.853 177.853 177.907 -0.054 RESID 94 (L): CA 57.563 57.563 58.147 -0.584 RESID 94 (L): CB 40.670 40.670 41.681 -1.011 RESID 94 (L): H 7.480 7.480 8.062 -0.582 RESID 95 (L): N 116.907 116.907 119.350 -2.443 RESID 95 (L): C 180.923 180.923 178.653 2.270 RESID 95 (L): CA 57.240 57.240 57.727 -0.487 RESID 95 (L): CB 40.328 40.328 41.284 -0.956 RESID 95 (L): H 7.892 7.892 7.476 0.416 RESID 96 (S): N 116.032 116.032 114.410 1.622 RESID 96 (S): C 176.343 176.343 176.917 -0.574 RESID 96 (S): H 8.410 8.410 7.583 0.827 RESID 97 (V): N 119.385 119.385 121.843 -2.458 RESID 97 (V): C 176.280 176.280 177.331 -1.051 RESID 97 (V): CA 65.026 65.026 66.194 -1.168 RESID 97 (V): CB 30.051 30.051 31.668 -1.617 RESID 97 (V): H 7.255 7.255 8.174 -0.919 RESID 98 (F): N 116.761 116.761 118.651 -1.890 RESID 98 (F): C 176.206 176.206 176.387 -0.181 RESID 98 (F): CA 60.197 60.197 59.501 0.696 RESID 98 (F): CB 38.894 38.894 39.129 -0.235 RESID 98 (F): H 7.151 7.151 8.421 -1.270 RESID 99 (S): N 115.449 115.449 114.613 0.836 RESID 99 (S): C 177.006 177.006 175.224 1.782 RESID 99 (S): CA 58.486 58.486 60.219 -1.733 RESID 99 (S): CB 63.834 63.834 64.151 -0.317 RESID 99 (S): H 7.270 7.270 7.716 -0.446 RESID 100 (D): C 177.042 177.042 177.569 -0.527 RESID 100 (D): CA 56.179 56.179 55.382 0.797 RESID 100 (D): CB 40.236 40.236 42.313 -2.077 RESID 101 (T): N 111.076 111.076 116.090 -5.014 RESID 101 (T): C 174.909 174.909 174.941 -0.032 RESID 101 (T): CA 62.052 62.052 64.191 -2.139 RESID 101 (T): CB 68.486 68.486 68.965 -0.479 RESID 101 (T): H 8.147 8.147 8.119 0.028 RESID 102 (A): N 124.196 124.196 125.112 -0.916 RESID 102 (A): C 176.760 176.760 176.759 0.001 RESID 102 (A): CA 51.503 51.503 52.333 -0.830 RESID 102 (A): CB 18.292 18.292 17.921 0.371 RESID 102 (A): H 6.801 6.801 7.491 -0.690 RESID 103 (T): N 111.513 111.513 117.135 -5.622 RESID 103 (T): C 173.925 173.925 174.322 -0.397 RESID 103 (T): CA 59.311 59.311 59.126 0.185 RESID 103 (T): CB 67.581 67.581 68.881 -1.300 RESID 103 (T): H 6.254 6.254 7.463 -1.209 RESID 104 (P): C 178.402 178.402 178.791 -0.389 RESID 104 (P): CA 65.134 65.134 66.777 -1.643 RESID 104 (P): CB 30.549 30.549 31.622 -1.073 RESID 105 (D): N 116.469 116.469 115.947 0.522 RESID 105 (D): C 178.059 178.059 178.752 -0.693 RESID 105 (D): CA 56.868 56.868 57.519 -0.651 RESID 105 (D): CB 39.346 39.346 40.285 -0.939 RESID 105 (D): H 8.341 8.341 8.873 -0.532 RESID 106 (I): N 122.738 122.738 118.709 4.029 RESID 106 (I): C 178.111 178.111 178.390 -0.279 RESID 106 (I): CA 63.250 63.250 62.021 1.229 RESID 106 (I): CB 36.749 36.749 36.852 -0.103 RESID 106 (I): H 7.443 7.443 7.809 -0.366 RESID 107 (K): N 119.677 119.677 122.351 -2.674 RESID 107 (K): C 178.667 178.667 179.216 -0.549 RESID 107 (K): CA 60.053 60.053 60.667 -0.614 RESID 107 (K): CB 33.061 33.061 32.759 0.302 RESID 107 (K): H 7.599 7.599 8.792 -1.193 RESID 108 (S): N 113.117 113.117 115.657 -2.540 RESID 108 (S): C 175.513 175.513 176.872 -1.359 RESID 108 (S): CA 61.857 61.857 61.862 -0.005 RESID 108 (S): CB 63.068 63.068 62.497 0.571 RESID 108 (S): H 8.470 8.470 8.651 -0.181 RESID 109 (H): N 123.175 123.175 123.913 -0.738 RESID 109 (H): C 178.143 178.143 177.608 0.535 RESID 109 (H): CA 59.272 59.272 60.742 -1.470 RESID 109 (H): CB 29.880 29.880 30.070 -0.190 RESID 109 (H): H 7.991 7.991 8.148 -0.157 RESID 110 (Y): N 115.595 115.595 117.852 -2.257 RESID 110 (Y): C 177.946 177.946 177.797 0.149 RESID 110 (Y): CA 63.475 63.475 61.468 2.007 RESID 110 (Y): CB 37.757 37.757 37.919 -0.162 RESID 110 (Y): H 8.060 8.060 8.251 -0.191 RESID 111 (A): N 122.009 122.009 122.962 -0.953 RESID 111 (A): C 175.937 175.937 179.236 -3.299 RESID 111 (A): CA 55.194 55.194 55.177 0.017 RESID 111 (A): CB 17.798 17.798 18.020 -0.222 RESID 111 (A): H 8.293 8.293 8.111 0.182 RESID 112 (F): N 116.615 116.615 120.323 -3.708 RESID 112 (F): C 175.710 175.710 177.340 -1.630 RESID 112 (F): CA 61.706 61.706 61.223 0.483 RESID 112 (F): CB 38.140 38.140 38.867 -0.727 RESID 112 (F): H 7.589 7.589 8.385 -0.796 RESID 113 (R): N 113.262 113.262 118.645 -5.383 RESID 113 (R): C 179.471 179.471 178.214 1.257 RESID 113 (R): CA 58.196 58.196 59.290 -1.094 RESID 113 (R): CB 28.974 28.974 30.084 -1.110 RESID 113 (R): H 7.090 7.090 7.629 -0.539 RESID 114 (I): N 120.843 120.843 118.433 2.410 RESID 114 (I): C 176.198 176.198 177.521 -1.323 RESID 114 (I): CA 64.422 64.422 64.012 0.410 RESID 114 (I): CB 35.688 35.688 38.289 -2.601 RESID 114 (I): H 7.703 7.703 8.041 -0.338 RESID 115 (F): N 117.636 117.636 117.908 -0.272 RESID 115 (F): C 173.157 173.157 176.251 -3.094 RESID 115 (F): CA 54.471 54.471 59.473 -5.002 RESID 115 (F): CB 35.927 35.927 38.743 -2.816 RESID 115 (F): H 7.185 7.185 8.572 -1.387 RESID 116 (D): N 118.365 118.365 119.202 -0.837 RESID 116 (D): C 176.437 176.437 177.917 -1.480 RESID 116 (D): CA 50.861 50.861 53.585 -2.724 RESID 116 (D): CB 37.014 37.014 39.625 -2.611 RESID 116 (D): H 6.856 6.856 7.375 -0.519 RESID 117 (F): N 121.864 121.864 127.916 -6.052 RESID 117 (F): C 176.620 176.620 175.151 1.469 RESID 117 (F): CA 62.410 62.410 60.830 1.580 RESID 117 (F): CB 39.254 39.254 39.380 -0.126 RESID 117 (F): H 7.462 7.462 8.317 -0.855 RESID 118 (D): N 114.866 114.866 115.199 -0.333 RESID 118 (D): C 176.206 176.206 175.881 0.325 RESID 118 (D): CA 52.534 52.534 55.238 -2.704 RESID 118 (D): CB 39.212 39.212 40.570 -1.358 RESID 118 (D): H 8.048 8.048 8.235 -0.187 RESID 119 (D): N 116.761 116.761 116.362 0.399 RESID 119 (D): C 175.386 175.386 175.962 -0.576 RESID 119 (D): CA 56.364 56.364 55.711 0.653 RESID 119 (D): CB 40.075 40.075 39.596 0.479 RESID 119 (D): H 8.144 8.144 7.767 0.377 RESID 120 (D): N 119.094 119.094 117.616 1.478 RESID 120 (D): C 178.404 178.404 177.347 1.057 RESID 120 (D): CA 53.933 53.933 55.014 -1.081 RESID 120 (D): CB 40.928 40.928 41.364 -0.435 RESID 120 (D): H 8.124 8.124 7.993 0.131 RESID 121 (G): N 115.303 115.303 106.389 8.914 RESID 121 (G): C 173.571 173.571 174.318 -0.747 RESID 121 (G): CA 45.172 45.172 45.085 0.087 RESID 121 (G): H 10.971 10.971 7.820 3.151 RESID 122 (T): N 110.930 110.930 117.827 -6.897 RESID 122 (T): C 173.029 173.029 174.214 -1.185 RESID 122 (T): CA 59.944 59.944 63.587 -3.643 RESID 122 (T): CB 72.345 72.345 69.813 2.532 RESID 122 (T): H 7.728 7.728 7.686 0.042 RESID 123 (L): N 125.508 125.508 123.945 1.563 RESID 123 (L): C 175.815 175.815 175.153 0.662 RESID 123 (L): CA 53.373 53.373 53.539 -0.166 RESID 123 (L): CB 39.905 39.905 45.409 -5.504 RESID 123 (L): H 9.627 9.627 8.201 1.426 RESID 124 (N): N 123.904 123.904 119.774 4.130 RESID 124 (N): CA 49.532 49.532 51.468 -1.936 RESID 124 (N): CB 39.315 39.315 40.631 -1.316 RESID 124 (N): H 8.700 8.700 8.417 0.283 RESID 125 (R): C 178.331 178.331 178.116 0.215 RESID 125 (R): CA 60.901 60.901 60.149 0.752 RESID 125 (R): CB 29.268 29.268 29.936 -0.668 RESID 126 (E): N 120.114 120.114 118.971 1.143 RESID 126 (E): C 179.537 179.537 178.962 0.575 RESID 126 (E): CA 59.291 59.291 59.384 -0.093 RESID 126 (E): CB 27.994 27.994 29.520 -1.526 RESID 126 (E): H 7.679 7.679 8.437 -0.758 RESID 127 (D): N 122.009 122.009 121.138 0.871 RESID 127 (D): C 180.544 180.544 178.523 2.021 RESID 127 (D): CA 58.102 58.102 57.000 1.102 RESID 127 (D): CB 40.578 40.578 40.374 0.204 RESID 127 (D): H 8.242 8.242 7.795 0.447 RESID 128 (L): C 178.251 178.251 178.938 -0.687 RESID 128 (L): CA 57.114 57.114 58.088 -0.974 RESID 128 (L): CB 41.148 41.148 41.605 -0.457 RESID 129 (S): N 116.324 116.324 113.832 2.492 RESID 129 (S): C 176.599 176.599 176.723 -0.124 RESID 129 (S): CA 61.113 61.113 61.272 -0.159 RESID 129 (S): CB 62.531 62.531 62.576 -0.045 RESID 129 (S): H 8.293 8.293 8.272 0.021 RESID 130 (R): N 122.155 122.155 121.219 0.936 RESID 130 (R): C 179.087 179.087 178.182 0.905 RESID 130 (R): CA 58.961 58.961 58.606 0.355 RESID 130 (R): CB 27.751 27.751 30.238 -2.487 RESID 130 (R): H 7.590 7.590 7.153 0.437 RESID 131 (L): N 122.447 122.447 121.413 1.034 RESID 131 (L): C 178.570 178.570 178.599 -0.029 RESID 131 (L): CA 58.854 58.854 58.268 0.586 RESID 131 (L): CB 41.661 41.661 42.255 -0.595 RESID 131 (L): H 8.307 8.307 7.794 0.513 RESID 132 (V): N 118.802 118.802 114.971 3.831 RESID 132 (V): C 178.948 178.948 177.085 1.863 RESID 132 (V): CA 66.493 66.493 66.485 0.008 RESID 132 (V): CB 30.693 30.693 31.734 -1.041 RESID 132 (V): H 8.438 8.438 8.621 -0.183 RESID 133 (N): N 119.677 119.677 119.399 0.278 RESID 133 (N): C 177.953 177.953 177.536 0.417 RESID 133 (N): CA 55.949 55.949 55.852 0.097 RESID 133 (N): CB 37.883 37.883 37.944 -0.061 RESID 133 (N): H 8.057 8.057 7.707 0.350 RESID 134 (C): N 118.219 118.219 119.120 -0.901 RESID 134 (C): C 176.122 176.122 177.427 -1.305 RESID 134 (C): CA 62.189 62.189 64.186 -1.997 RESID 134 (C): CB 26.929 26.929 27.514 -0.585 RESID 134 (C): H 7.851 7.851 7.832 0.019 RESID 135 (L): N 117.782 117.782 118.849 -1.067 RESID 135 (L): C 178.231 178.231 179.187 -0.956 RESID 135 (L): CA 56.164 56.164 57.328 -1.164 RESID 135 (L): CB 41.312 41.312 41.601 -0.289 RESID 135 (L): H 7.691 7.691 7.787 -0.096 RESID 136 (T): N 109.763 109.763 113.711 -3.948 RESID 136 (T): C 175.724 175.724 175.276 0.448 RESID 136 (T): CA 62.297 62.297 65.472 -3.175 RESID 136 (T): CB 69.800 69.800 69.243 0.557 RESID 136 (T): H 7.785 7.785 7.878 -0.093 RESID 137 (G): N 110.638 110.638 108.379 2.259 RESID 137 (G): C 174.231 174.231 172.396 1.835 RESID 137 (G): CA 45.190 45.190 44.756 0.434 RESID 137 (G): H 7.797 7.797 7.876 -0.079 RESID 138 (E): N 120.260 120.260 124.117 -3.857 RESID 138 (E): C 177.043 177.043 177.807 -0.764 RESID 138 (E): CA 56.487 56.487 57.833 -1.346 RESID 138 (E): CB 29.716 29.716 30.194 -0.478 RESID 138 (E): H 8.239 8.239 7.774 0.465 RESID 139 (G): N 109.909 109.909 112.250 -2.341 RESID 139 (G): C 174.400 174.400 173.373 1.027 RESID 139 (G): CA 45.005 45.005 44.877 0.128 RESID 139 (G): H 8.221 8.221 8.883 -0.662 RESID 141 (D): C 176.480 176.480 176.694 -0.214 RESID 141 (D): CA 54.640 54.640 54.780 -0.140 RESID 141 (D): CB 40.384 40.384 41.107 -0.723 RESID 142 (T): N 112.242 112.242 113.317 -1.075 RESID 142 (T): C 174.251 174.251 174.839 -0.588 RESID 142 (T): CA 61.436 61.436 62.209 -0.773 RESID 142 (T): CB 69.364 69.364 69.286 0.078 RESID 142 (T): H 7.585 7.585 7.715 -0.131 RESID 143 (R): N 123.467 123.467 119.995 3.472 RESID 143 (R): C 176.360 176.360 175.418 0.942 RESID 143 (R): CA 55.734 55.734 57.083 -1.349 RESID 143 (R): CB 29.933 29.933 28.781 1.152 RESID 143 (R): H 7.833 7.833 8.440 -0.607 RESID 144 (L): N 124.342 124.342 122.986 1.356 RESID 144 (L): C 177.614 177.614 175.609 2.005 RESID 144 (L): CA 54.335 54.335 53.206 1.129 RESID 144 (L): CB 42.518 42.518 45.773 -3.255 RESID 144 (L): H 8.377 8.377 8.157 0.220 RESID 145 (S): N 119.385 119.385 117.477 1.908 RESID 145 (S): C 174.748 174.748 173.499 1.249 RESID 145 (S): CA 57.132 57.132 59.640 -2.508 RESID 145 (S): CB 64.882 64.882 63.630 1.252 RESID 145 (S): H 8.935 8.935 8.564 0.371 RESID 147 (S): C 177.296 177.296 176.190 1.106 RESID 147 (S): CA 60.665 60.665 61.083 -0.418 RESID 147 (S): CB 62.108 62.108 62.467 -0.359 RESID 148 (E): N 124.488 124.488 121.213 3.275 RESID 148 (E): C 179.525 179.525 178.712 0.813 RESID 148 (E): CA 58.639 58.639 58.859 -0.220 RESID 148 (E): CB 29.607 29.607 28.939 0.668 RESID 148 (E): H 7.645 7.645 8.439 -0.794 RESID 149 (M): N 120.260 120.260 119.704 0.556 RESID 149 (M): C 177.117 177.117 177.865 -0.748 RESID 149 (M): CA 58.501 58.501 56.991 1.510 RESID 149 (M): CB 31.418 31.418 32.249 -0.831 RESID 149 (M): H 8.630 8.630 8.054 0.576 RESID 150 (K): N 119.239 119.239 119.946 -0.707 RESID 150 (K): C 178.012 178.012 178.778 -0.766 RESID 150 (K): CA 59.607 59.607 59.708 -0.101 RESID 150 (K): CB 31.378 31.378 32.343 -0.965 RESID 150 (K): H 7.733 7.733 7.869 -0.136 RESID 151 (Q): N 116.907 116.907 116.884 0.023 RESID 151 (Q): C 178.172 178.172 178.522 -0.350 RESID 151 (Q): CA 58.316 58.316 57.428 0.888 RESID 151 (Q): CB 28.107 28.107 28.232 -0.124 RESID 151 (Q): H 7.513 7.513 7.778 -0.265 RESID 152 (L): N 120.989 120.989 122.862 -1.873 RESID 152 (L): C 179.226 179.226 178.558 0.668 RESID 152 (L): CA 58.150 58.150 58.177 -0.027 RESID 152 (L): CB 40.993 40.993 41.734 -0.741 RESID 152 (L): H 7.819 7.819 7.624 0.195 RESID 153 (I): N 119.823 119.823 118.639 1.184 RESID 153 (I): C 177.893 177.893 178.508 -0.615 RESID 153 (I): CA 65.309 65.309 63.775 1.534 RESID 153 (I): CB 36.866 36.866 36.283 0.583 RESID 153 (I): H 8.210 8.210 7.655 0.555 RESID 154 (D): N 120.114 120.114 120.817 -0.703 RESID 154 (D): C 179.605 179.605 178.894 0.711 RESID 154 (D): CA 57.453 57.453 57.547 -0.094 RESID 154 (D): CB 38.949 38.949 39.989 -1.040 RESID 154 (D): H 8.581 8.581 8.013 0.568 RESID 155 (N): N 120.114 120.114 118.559 1.555 RESID 155 (N): C 177.813 177.813 178.022 -0.209 RESID 155 (N): CA 56.164 56.164 55.914 0.250 RESID 155 (N): CB 38.068 38.068 38.304 -0.236 RESID 155 (N): H 8.150 8.150 8.096 0.054 RESID 156 (I): N 122.301 122.301 121.061 1.240 RESID 156 (I): C 180.182 180.182 177.985 2.197 RESID 156 (I): CA 65.202 65.202 65.570 -0.368 RESID 156 (I): CB 37.516 37.516 38.038 -0.522 RESID 156 (I): H 8.360 8.360 7.737 0.623 RESID 157 (L): N 121.864 121.864 120.614 1.250 RESID 157 (L): C 178.859 178.859 179.210 -0.351 RESID 157 (L): CA 58.101 58.101 58.290 -0.189 RESID 157 (L): CB 40.133 40.133 41.698 -1.565 RESID 157 (L): H 8.283 8.283 8.093 0.190 RESID 158 (E): N 120.843 120.843 118.891 1.952 RESID 158 (E): C 179.062 179.062 179.128 -0.066 RESID 158 (E): CA 59.184 59.184 59.471 -0.287 RESID 158 (E): CB 28.687 28.687 29.527 -0.840 RESID 158 (E): H 8.465 8.465 8.256 0.209 RESID 159 (E): N 114.574 114.574 117.333 -2.759 RESID 159 (E): C 178.090 178.090 178.334 -0.244 RESID 159 (E): CA 57.544 57.544 58.356 -0.812 RESID 159 (E): CB 30.115 30.115 29.745 0.370 RESID 159 (E): H 7.651 7.651 7.697 -0.046 RESID 160 (S): N 110.492 110.492 114.837 -4.345 RESID 160 (S): C 174.309 174.309 174.249 0.060 RESID 160 (S): CA 59.252 59.252 60.472 -1.220 RESID 160 (S): CB 65.311 65.311 63.921 1.390 RESID 160 (S): H 7.670 7.670 8.189 -0.519 RESID 161 (D): N 120.551 120.551 121.016 -0.465 RESID 161 (D): C 177.190 177.190 175.830 1.360 RESID 161 (D): CA 52.417 52.417 54.461 -2.044 RESID 161 (D): CB 38.955 38.955 41.469 -2.514 RESID 161 (D): H 8.437 8.437 7.891 0.546 RESID 162 (I): N 126.820 126.820 120.206 6.614 RESID 162 (I): C 177.878 177.878 176.287 1.591 RESID 162 (I): CA 63.556 63.556 62.998 0.558 RESID 162 (I): CB 37.099 37.099 38.783 -1.684 RESID 162 (I): H 7.588 7.588 8.259 -0.671 RESID 163 (D): N 116.615 116.615 117.685 -1.070 RESID 163 (D): C 176.171 176.171 176.426 -0.255 RESID 163 (D): CA 53.253 53.253 54.841 -1.588 RESID 163 (D): CB 38.780 38.780 40.163 -1.383 RESID 163 (D): H 8.247 8.247 8.331 -0.084 RESID 164 (R): N 115.303 115.303 115.209 0.094 RESID 164 (R): C 176.086 176.086 175.881 0.205 RESID 164 (R): CA 56.538 56.538 56.942 -0.404 RESID 164 (R): CB 25.527 25.527 28.532 -3.005 RESID 164 (R): H 7.597 7.597 8.157 -0.560 RESID 165 (D): N 120.551 120.551 118.355 2.196 RESID 165 (D): C 177.731 177.731 177.713 0.018 RESID 165 (D): CA 53.636 53.636 55.307 -1.671 RESID 165 (D): CB 40.311 40.311 40.546 -0.235 RESID 165 (D): H 8.603 8.603 8.277 0.326 RESID 166 (G): N 114.283 114.283 107.424 6.859 RESID 166 (G): C 173.220 173.220 173.732 -0.512 RESID 166 (G): CA 44.931 44.931 45.275 -0.344 RESID 166 (G): H 10.434 10.434 8.741 1.693 RESID 167 (T): N 110.201 110.201 110.780 -0.579 RESID 167 (T): C 173.793 173.793 173.000 0.793 RESID 167 (T): CA 59.054 59.054 60.330 -1.276 RESID 167 (T): CB 72.483 72.483 72.410 0.073 RESID 167 (T): H 8.087 8.087 8.488 -0.401 RESID 168 (I): N 124.779 124.779 122.684 2.095 RESID 168 (I): C 175.685 175.685 174.799 0.886 RESID 168 (I): CA 59.077 59.077 60.280 -1.203 RESID 168 (I): CB 38.406 38.406 40.742 -2.336 RESID 168 (I): H 9.275 9.275 8.133 1.143 RESID 169 (N): N 109.180 109.180 125.732 -16.552 RESID 169 (N): C 175.095 175.095 176.275 -1.180 RESID 169 (N): CA 50.952 50.952 51.920 -0.968 RESID 169 (N): CB 38.206 38.206 39.243 -1.037 RESID 169 (N): H 9.154 9.154 8.305 0.849 RESID 170 (L): N 120.697 120.697 119.000 1.697 RESID 170 (L): C 178.160 178.160 177.952 0.208 RESID 170 (L): CA 58.382 58.382 58.248 0.134 RESID 170 (L): CB 40.478 40.478 41.241 -0.763 RESID 170 (L): H 8.162 8.162 8.151 0.011 RESID 171 (S): N 114.283 114.283 113.915 0.368 RESID 171 (S): C 178.124 178.124 176.745 1.379 RESID 171 (S): CA 60.901 60.901 61.022 -0.121 RESID 171 (S): CB 62.358 62.358 62.284 0.074 RESID 171 (S): H 7.812 7.812 7.890 -0.078 RESID 172 (E): N 124.050 124.050 121.417 2.633 RESID 172 (E): C 179.334 179.334 178.884 0.450 RESID 172 (E): CA 58.842 58.842 58.686 0.156 RESID 172 (E): CB 28.784 28.784 29.583 -0.799 RESID 172 (E): H 8.540 8.540 9.049 -0.509 RESID 173 (F): N 121.864 121.864 121.467 0.397 RESID 173 (F): C 176.340 176.340 177.122 -0.782 RESID 173 (F): CA 61.172 61.172 61.240 -0.068 RESID 173 (F): CB 39.661 39.661 39.303 0.358 RESID 173 (F): H 8.738 8.738 8.433 0.305 RESID 174 (Q): N 117.198 117.198 118.445 -1.247 RESID 174 (Q): C 178.868 178.868 177.930 0.938 RESID 174 (Q): CA 59.069 59.069 59.106 -0.037 RESID 174 (Q): CB 27.520 27.520 28.590 -1.070 RESID 174 (Q): H 8.912 8.912 8.166 0.746 RESID 175 (H): N 120.697 120.697 118.724 1.973 RESID 175 (H): C 177.236 177.236 177.865 -0.629 RESID 175 (H): CA 59.715 59.715 57.652 2.063 RESID 175 (H): CB 29.579 29.579 30.236 -0.657 RESID 175 (H): H 8.165 8.165 7.415 0.750 RESID 176 (V): N 117.927 117.927 119.022 -1.095 RESID 176 (V): C 178.749 178.749 177.708 1.041 RESID 176 (V): CA 65.632 65.632 66.373 -0.741 RESID 176 (V): CB 30.616 30.616 31.444 -0.828 RESID 176 (V): H 7.654 7.654 8.045 -0.391 RESID 177 (I): N 117.636 117.636 116.464 1.172 RESID 177 (I): C 178.331 178.331 176.880 1.451 RESID 177 (I): CA 62.512 62.512 63.580 -1.068 RESID 177 (I): CB 35.259 35.259 37.356 -2.097 RESID 177 (I): H 7.540 7.540 7.575 -0.035 RESID 178 (S): C 174.450 174.450 175.624 -1.174 RESID 178 (S): CA 60.450 60.450 58.588 1.862 RESID 178 (S): CB 62.849 62.849 62.893 -0.044 RESID 179 (R): N 118.073 118.073 122.078 -4.005 RESID 179 (R): C 176.778 176.778 175.169 1.609 RESID 179 (R): CA 55.196 55.196 56.890 -1.694 RESID 179 (R): CB 29.291 29.291 31.305 -2.014 RESID 179 (R): H 6.975 6.975 7.765 -0.790 RESID 180 (S): N 117.927 117.927 113.181 4.746 RESID 180 (S): CA 55.949 55.949 55.958 -0.009 RESID 180 (S): CB 63.786 63.786 65.351 -1.565 RESID 180 (S): H 7.391 7.391 7.451 -0.060 RESID 183 (F): C 176.466 176.466 178.039 -1.573 RESID 183 (F): CA 57.576 57.576 61.480 -3.904 RESID 183 (F): CB 39.466 39.466 38.512 0.954 RESID 184 (A): N 123.904 123.904 121.543 2.361 RESID 184 (A): CA 55.030 55.030 55.176 -0.146 RESID 184 (A): CB 18.190 18.190 18.420 -0.230 RESID 184 (A): H 8.032 8.032 7.763 0.269 RESID 188 (K): C 175.805 175.805 176.017 -0.212 RESID 188 (K): CA 56.150 56.150 59.303 -3.152 RESID 188 (K): CB 31.554 31.554 32.958 -1.404 RESID 189 (I): N 122.155 122.155 117.390 4.765 RESID 189 (I): C 175.725 175.725 174.632 1.093 RESID 189 (I): CA 60.541 60.541 59.456 1.085 RESID 189 (I): CB 37.939 37.939 38.758 -0.819 RESID 189 (I): H 7.940 7.940 8.121 -0.181 RESID 190 (V): N 125.945 125.945 126.921 -0.976 RESID 190 (V): C 174.938 174.938 174.908 0.030 RESID 190 (V): CA 61.870 61.870 61.355 0.515 RESID 190 (V): CB 31.892 31.892 34.350 -2.458 RESID 190 (V): H 8.076 8.076 8.626 -0.550 N HA C CA CB H RESID 10 (K): ----- ----- 1.242 0.966 -0.575 ----- RESID 11 (E): 0.540 ----- 0.320 0.848 -0.694 0.761 RESID 12 (L): 1.625 ----- -0.197 -0.438 -0.591 -0.373 RESID 13 (L): -0.704 ----- 1.128 -0.198 -0.224 0.640 RESID 14 (A): -1.238 ----- 0.363 -0.161 -0.444 -0.274 RESID 15 (E): 1.004 ----- 1.165 -0.106 -1.138 -0.180 RESID 16 (Y): -0.970 ----- 0.424 -0.544 -1.174 0.927 RESID 17 (Q): 2.711 ----- -0.533 0.323 0.217 0.298 RESID 18 (D): -2.251 ----- 0.104 -1.155 -0.335 -0.191 RESID 19 (L): -0.017 ----- 0.484 1.571 0.851 -1.149 RESID 20 (T): -3.747 ----- -1.734 -2.458 0.224 -0.758 RESID 21 (F): -4.338 ----- 0.106 -1.744 -2.192 -0.046 RESID 22 (L): 0.551 ----- 0.070 0.040 1.795 -0.396 RESID 23 (T): -6.923 ----- 1.235 -1.742 1.227 0.441 RESID 24 (K): 1.590 ----- -0.393 3.104 -2.088 0.365 RESID 25 (Q): -5.076 ----- 1.009 -0.259 -1.371 -0.145 RESID 26 (E): -0.244 ----- 0.377 -0.305 0.837 -0.311 RESID 27 (I): 4.314 ----- -0.461 2.600 0.349 0.752 RESID 28 (L): -1.877 ----- 1.766 -0.040 -0.983 -0.071 RESID 29 (L): 1.443 ----- 0.527 0.058 -0.744 -0.359 RESID 30 (A): 1.250 ----- 0.533 0.071 0.246 0.189 RESID 31 (H): -0.615 ----- 0.080 2.397 0.478 0.518 RESID 32 (R): 1.958 ----- 0.769 0.200 -1.055 0.213 RESID 33 (R): -0.346 ----- -0.564 -0.282 -1.104 0.507 RESID 34 (F): 3.168 ----- -0.101 1.307 1.153 0.246 RESID 35 (C): -4.235 ----- 0.927 1.751 -0.218 0.389 RESID 36 (E): -2.202 ----- -0.458 -0.760 -1.020 -0.252 RESID 37 (L): -0.975 ----- -0.674 -2.226 -1.371 -0.144 RESID 38 (L): 0.510 ----- 0.252 -0.028 -1.805 -0.217 RESID 40 (Q): ----- ----- -0.557 0.102 -0.447 ----- RESID 41 (E): -0.852 ----- -0.792 -0.100 -1.413 0.771 RESID 42 (Q): 1.449 ----- -1.888 -0.263 0.887 -0.164 RESID 43 (R): -4.301 ----- 0.205 0.047 -1.150 -0.307 RESID 44 (S): -1.097 ----- -0.474 -1.226 0.152 -0.304 RESID 45 (V): ----- ----- 0.728 2.021 -1.535 ----- RESID 46 (E): -0.967 ----- 1.640 0.710 -0.956 0.200 RESID 47 (S): 0.454 ----- 2.488 0.178 -1.443 -0.039 RESID 48 (S): 1.950 ----- 0.356 -0.035 0.021 1.036 RESID 49 (L): 0.293 ----- -1.058 -0.128 -2.078 -0.982 RESID 50 (R): -1.226 ----- 0.081 -1.647 -0.744 -0.745 RESID 51 (A): 2.579 ----- 0.919 1.149 -0.006 -0.329 RESID 52 (Q): -1.294 ----- 0.143 -1.217 0.008 -0.098 RESID 53 (V): 3.513 ----- -0.075 0.480 -1.322 0.921 RESID 54 (P): ----- ----- 1.060 -1.296 -0.140 ----- RESID 55 (F): 0.640 ----- -0.356 -2.886 -3.257 -0.705 RESID 56 (E): -1.105 ----- 0.227 0.473 0.323 0.277 RESID 57 (Q): -3.293 ----- -0.366 -1.172 1.296 -1.291 RESID 58 (I): 3.670 ----- -1.379 -0.871 -1.161 -0.486 RESID 59 (L): -1.663 ----- -0.262 -0.327 -1.152 0.581 RESID 60 (S): -3.363 ----- 0.281 -1.022 1.480 -0.389 RESID 61 (L): 1.813 ----- 1.773 1.750 -2.679 0.364 RESID 62 (P): ----- ----- 0.002 0.131 -0.924 ----- RESID 63 (E): -0.757 ----- -1.599 0.803 -1.390 1.423 RESID 64 (L): -3.033 ----- -1.185 -1.927 1.524 -0.526 RESID 65 (K): -1.405 ----- -0.982 0.959 -0.992 -0.045 RESID 66 (A): ----- ----- -0.671 -2.385 -0.583 ----- RESID 67 (N): 5.415 ----- 2.065 0.519 1.561 0.492 RESID 68 (P): ----- ----- 1.976 0.199 0.073 ----- RESID 69 (F): 2.992 ----- 1.188 0.690 0.381 1.531 RESID 70 (K): -2.739 ----- -1.868 0.622 -1.019 -0.306 RESID 71 (E): 0.485 ----- -0.136 0.963 -1.212 -0.244 RESID 72 (R): 0.157 ----- -0.908 -2.777 -1.583 0.013 RESID 73 (I): -1.947 ----- -0.611 0.484 -0.776 -0.101 RESID 74 (C): -2.638 ----- -1.890 2.373 -1.753 -0.717 RESID 75 (R): -5.242 ----- 0.682 -0.047 -0.784 -0.725 RESID 76 (V): 0.198 ----- -0.062 -0.210 -1.032 0.006 RESID 77 (F): -2.065 ----- -0.858 1.366 -1.720 -0.370 RESID 78 (S): -1.181 ----- 3.465 0.141 0.069 -1.085 RESID 79 (T): 4.022 ----- 2.106 0.395 -0.953 0.976 RESID 80 (S): -1.770 ----- 2.769 -0.105 -0.344 -0.069 RESID 81 (P): ----- ----- 1.129 1.111 -0.638 ----- RESID 82 (A): -1.826 ----- 0.590 0.130 -1.565 -0.102 RESID 83 (K): 0.594 ----- 0.184 -0.906 -1.254 0.003 RESID 84 (D): -2.319 ----- -0.249 -1.990 -0.299 -0.489 RESID 85 (S): 0.926 ----- -0.119 0.031 -0.986 -0.091 RESID 86 (L): 1.633 ----- 0.000 1.210 -0.962 1.120 RESID 87 (S): 3.837 ----- 0.874 -1.055 1.156 0.024 RESID 88 (F): -1.013 ----- 0.622 2.811 -1.287 1.246 RESID 89 (E): -4.344 ----- 0.178 1.385 -0.952 1.166 RESID 90 (D): 2.232 ----- -1.084 -0.146 1.154 -0.869 RESID 91 (F): 0.729 ----- -0.423 -1.627 0.102 0.320 RESID 92 (L): -1.025 ----- 0.789 -0.542 -1.506 0.561 RESID 93 (D): 0.761 ----- -1.409 -0.688 -1.124 -0.166 RESID 94 (L): 0.314 ----- -0.054 -0.584 -1.011 -0.582 RESID 95 (L): -2.443 ----- 2.270 -0.487 -0.956 0.416 RESID 96 (S): 1.622 ----- -0.574 ----- ----- 0.827 RESID 97 (V): -2.458 ----- -1.051 -1.168 -1.617 -0.919 RESID 98 (F): -1.890 ----- -0.181 0.696 -0.235 -1.270 RESID 99 (S): 0.836 ----- 1.782 -1.733 -0.317 -0.446 RESID 100 (D): ----- ----- -0.527 0.797 -2.077 ----- RESID 101 (T): -5.014 ----- -0.032 -2.139 -0.479 0.028 RESID 102 (A): -0.916 ----- 0.001 -0.830 0.371 -0.690 RESID 103 (T): -5.622 ----- -0.397 0.185 -1.300 -1.209 RESID 104 (P): ----- ----- -0.389 -1.643 -1.073 ----- RESID 105 (D): 0.522 ----- -0.693 -0.651 -0.939 -0.532 RESID 106 (I): 4.029 ----- -0.279 1.229 -0.103 -0.366 RESID 107 (K): -2.674 ----- -0.549 -0.614 0.302 -1.193 RESID 108 (S): -2.540 ----- -1.359 -0.005 0.571 -0.181 RESID 109 (H): -0.738 ----- 0.535 -1.470 -0.190 -0.157 RESID 110 (Y): -2.257 ----- 0.149 2.007 -0.162 -0.191 RESID 111 (A): -0.953 ----- -3.299 0.017 -0.222 0.182 RESID 112 (F): -3.708 ----- -1.630 0.483 -0.727 -0.796 RESID 113 (R): -5.383 ----- 1.257 -1.094 -1.110 -0.539 RESID 114 (I): 2.410 ----- -1.323 0.410 -2.601 -0.338 RESID 115 (F): -0.272 ----- -3.094 -5.002 -2.816 -1.387 RESID 116 (D): -0.837 ----- -1.480 -2.724 -2.611 -0.519 RESID 117 (F): -6.052 ----- 1.469 1.580 -0.126 -0.855 RESID 118 (D): -0.333 ----- 0.325 -2.704 -1.358 -0.187 RESID 119 (D): 0.399 ----- -0.576 0.653 0.479 0.377 RESID 120 (D): 1.478 ----- 1.057 -1.081 -0.435 0.131 RESID 121 (G): 8.914 ----- -0.747 0.087 ----- 3.151 RESID 122 (T): -6.897 ----- -1.185 -3.643 2.532 0.042 RESID 123 (L): 1.563 ----- 0.662 -0.166 -5.504 1.426 RESID 124 (N): 4.130 ----- ----- -1.936 -1.316 0.283 RESID 125 (R): ----- ----- 0.215 0.752 -0.668 ----- RESID 126 (E): 1.143 ----- 0.575 -0.093 -1.526 -0.758 RESID 127 (D): 0.871 ----- 2.021 1.102 0.204 0.447 RESID 128 (L): ----- ----- -0.687 -0.974 -0.457 ----- RESID 129 (S): 2.492 ----- -0.124 -0.159 -0.045 0.021 RESID 130 (R): 0.936 ----- 0.905 0.355 -2.487 0.437 RESID 131 (L): 1.034 ----- -0.029 0.586 -0.595 0.513 RESID 132 (V): 3.831 ----- 1.863 0.008 -1.041 -0.183 RESID 133 (N): 0.278 ----- 0.417 0.097 -0.061 0.350 RESID 134 (C): -0.901 ----- -1.305 -1.997 -0.585 0.019 RESID 135 (L): -1.067 ----- -0.956 -1.164 -0.289 -0.096 RESID 136 (T): -3.948 ----- 0.448 -3.175 0.557 -0.093 RESID 137 (G): 2.259 ----- 1.835 0.434 ----- -0.079 RESID 138 (E): -3.857 ----- -0.764 -1.346 -0.478 0.465 RESID 139 (G): -2.341 ----- 1.027 0.128 ----- -0.662 RESID 141 (D): ----- ----- -0.214 -0.140 -0.723 ----- RESID 142 (T): -1.075 ----- -0.588 -0.773 0.078 -0.131 RESID 143 (R): 3.472 ----- 0.942 -1.349 1.152 -0.607 RESID 144 (L): 1.356 ----- 2.005 1.129 -3.255 0.220 RESID 145 (S): 1.908 ----- 1.249 -2.508 1.252 0.371 RESID 147 (S): ----- ----- 1.106 -0.418 -0.359 ----- RESID 148 (E): 3.275 ----- 0.813 -0.220 0.668 -0.794 RESID 149 (M): 0.556 ----- -0.748 1.510 -0.831 0.576 RESID 150 (K): -0.707 ----- -0.766 -0.101 -0.965 -0.136 RESID 151 (Q): 0.023 ----- -0.350 0.888 -0.124 -0.265 RESID 152 (L): -1.873 ----- 0.668 -0.027 -0.741 0.195 RESID 153 (I): 1.184 ----- -0.615 1.534 0.583 0.555 RESID 154 (D): -0.703 ----- 0.711 -0.094 -1.040 0.568 RESID 155 (N): 1.555 ----- -0.209 0.250 -0.236 0.054 RESID 156 (I): 1.240 ----- 2.197 -0.368 -0.522 0.623 RESID 157 (L): 1.250 ----- -0.351 -0.189 -1.565 0.190 RESID 158 (E): 1.952 ----- -0.066 -0.287 -0.840 0.209 RESID 159 (E): -2.759 ----- -0.244 -0.812 0.370 -0.046 RESID 160 (S): -4.345 ----- 0.060 -1.220 1.390 -0.519 RESID 161 (D): -0.465 ----- 1.360 -2.044 -2.514 0.546 RESID 162 (I): 6.614 ----- 1.591 0.558 -1.684 -0.671 RESID 163 (D): -1.070 ----- -0.255 -1.588 -1.383 -0.084 RESID 164 (R): 0.094 ----- 0.205 -0.404 -3.005 -0.560 RESID 165 (D): 2.196 ----- 0.018 -1.671 -0.235 0.326 RESID 166 (G): 6.859 ----- -0.512 -0.344 ----- 1.693 RESID 167 (T): -0.579 ----- 0.793 -1.276 0.073 -0.401 RESID 168 (I): 2.095 ----- 0.886 -1.203 -2.336 1.143 RESID 169 (N): -16.552 ----- -1.180 -0.968 -1.037 0.849 RESID 170 (L): 1.697 ----- 0.208 0.134 -0.763 0.011 RESID 171 (S): 0.368 ----- 1.379 -0.121 0.074 -0.078 RESID 172 (E): 2.633 ----- 0.450 0.156 -0.799 -0.509 RESID 173 (F): 0.397 ----- -0.782 -0.068 0.358 0.305 RESID 174 (Q): -1.247 ----- 0.938 -0.037 -1.070 0.746 RESID 175 (H): 1.973 ----- -0.629 2.063 -0.657 0.750 RESID 176 (V): -1.095 ----- 1.041 -0.741 -0.828 -0.391 RESID 177 (I): 1.172 ----- 1.451 -1.068 -2.097 -0.035 RESID 178 (S): ----- ----- -1.174 1.862 -0.044 ----- RESID 179 (R): -4.005 ----- 1.609 -1.694 -2.014 -0.790 RESID 180 (S): 4.746 ----- ----- -0.009 -1.565 -0.060 RESID 183 (F): ----- ----- -1.573 -3.904 0.954 ----- RESID 184 (A): 2.361 ----- ----- -0.146 -0.230 0.269 RESID 188 (K): ----- ----- -0.212 -3.152 -1.404 ----- RESID 189 (I): 4.765 ----- 1.093 1.085 -0.819 -0.181 RESID 190 (V): -0.976 ----- 0.030 0.515 -2.458 -0.550 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 157 Average Difference: 0.228 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 171 Average Difference: -0.129 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 173 Average Difference: 0.262 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 169 Average Difference: 0.654 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 157 Average Difference: -0.003 +/- 0.651 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 120.175 -3.122 RESID 9 (S): C 174.637 174.637 175.303 -0.666 RESID 9 (S): CA 57.078 57.078 57.525 -0.447 RESID 9 (S): CB 64.513 64.513 64.992 -0.479 RESID 9 (S): H 7.690 7.690 8.162 -0.472 RESID 10 (K): C 178.968 178.968 178.061 0.907 RESID 10 (K): CA 59.051 59.051 56.990 2.061 RESID 10 (K): CB 31.337 31.337 31.649 -0.312 RESID 11 (E): N 120.114 120.114 120.305 -0.191 RESID 11 (E): C 178.968 178.968 178.200 0.768 RESID 11 (E): CA 59.607 59.607 58.572 1.035 RESID 11 (E): CB 27.967 27.967 29.009 -1.042 RESID 11 (E): H 8.720 8.720 7.466 1.254 RESID 12 (L): N 122.738 122.738 120.977 1.761 RESID 12 (L): C 178.749 178.749 178.880 -0.131 RESID 12 (L): CA 57.025 57.025 57.407 -0.383 RESID 12 (L): CB 41.114 41.114 41.652 -0.538 RESID 12 (L): H 7.613 7.613 8.176 -0.563 RESID 13 (L): N 118.510 118.510 119.254 -0.744 RESID 13 (L): C 178.788 178.788 178.127 0.661 RESID 13 (L): CA 57.670 57.670 57.710 -0.040 RESID 13 (L): CB 41.049 41.049 41.193 -0.144 RESID 13 (L): H 8.252 8.252 7.599 0.653 RESID 14 (A): N 119.968 119.968 120.644 -0.676 RESID 14 (A): C 180.023 180.023 179.456 0.567 RESID 14 (A): CA 54.542 54.542 54.652 -0.110 RESID 14 (A): CB 17.430 17.430 17.820 -0.390 RESID 14 (A): H 7.664 7.664 7.729 -0.065 RESID 15 (E): N 119.239 119.239 119.547 -0.308 RESID 15 (E): C 179.326 179.326 178.352 0.974 RESID 15 (E): CA 58.639 58.639 58.726 -0.087 RESID 15 (E): CB 28.443 28.443 29.588 -1.145 RESID 15 (E): H 7.501 7.501 7.605 -0.104 RESID 16 (Y): N 117.053 117.053 117.660 -0.607 RESID 16 (Y): C 178.868 178.868 178.221 0.647 RESID 16 (Y): CA 60.037 60.037 60.520 -0.483 RESID 16 (Y): CB 37.352 37.352 38.225 -0.873 RESID 16 (Y): H 8.156 8.156 7.377 0.779 RESID 17 (Q): N 121.718 121.718 119.062 2.656 RESID 17 (Q): C 176.938 176.938 177.294 -0.356 RESID 17 (Q): CA 58.531 58.531 57.906 0.625 RESID 17 (Q): CB 28.512 28.512 28.496 0.016 RESID 17 (Q): H 8.287 8.287 7.546 0.741 RESID 18 (D): N 117.636 117.636 120.444 -2.808 RESID 18 (D): C 177.336 177.336 176.970 0.366 RESID 18 (D): CA 55.593 55.593 56.676 -1.083 RESID 18 (D): CB 40.563 40.563 40.906 -0.343 RESID 18 (D): H 7.448 7.448 7.615 -0.167 RESID 19 (L): N 117.782 117.782 119.817 -2.035 RESID 19 (L): C 176.938 176.938 176.482 0.456 RESID 19 (L): CA 55.538 55.538 54.740 0.798 RESID 19 (L): CB 42.930 42.930 41.980 0.950 RESID 19 (L): H 7.444 7.444 8.580 -1.136 RESID 20 (T): N 109.763 109.763 114.834 -5.071 RESID 20 (T): C 173.096 173.096 175.670 -2.574 RESID 20 (T): CA 60.145 60.145 63.061 -2.916 RESID 20 (T): CB 71.461 71.461 70.424 1.037 RESID 20 (T): H 7.348 7.348 7.987 -0.639 RESID 21 (F): N 117.490 117.490 122.308 -4.818 RESID 21 (F): C 175.465 175.465 175.617 -0.152 RESID 21 (F): CA 56.810 56.810 58.821 -2.010 RESID 21 (F): CB 37.305 37.305 39.163 -1.858 RESID 21 (F): H 7.686 7.686 7.988 -0.302 RESID 22 (L): N 120.260 120.260 120.314 -0.054 RESID 22 (L): C 177.017 177.017 177.104 -0.087 RESID 22 (L): CA 54.012 54.012 53.939 0.073 RESID 22 (L): CB 43.157 43.157 40.873 2.284 RESID 22 (L): H 7.350 7.350 7.745 -0.395 RESID 23 (T): N 111.076 111.076 118.440 -7.364 RESID 23 (T): C 176.002 176.002 174.759 1.243 RESID 23 (T): CA 60.468 60.468 62.140 -1.672 RESID 23 (T): CB 71.212 71.212 70.019 1.193 RESID 23 (T): H 8.666 8.666 8.232 0.434 RESID 24 (K): N 120.260 120.260 118.718 1.542 RESID 24 (K): C 178.231 178.231 178.639 -0.408 RESID 24 (K): CA 60.549 60.549 57.442 3.107 RESID 24 (K): CB 31.418 31.418 33.545 -2.127 RESID 24 (K): H 8.598 8.598 8.271 0.327 RESID 25 (Q): N 116.324 116.324 121.412 -5.088 RESID 25 (Q): C 179.047 179.047 178.065 0.982 RESID 25 (Q): CA 58.961 58.961 59.236 -0.275 RESID 25 (Q): CB 27.273 27.273 28.650 -1.377 RESID 25 (Q): H 8.390 8.390 8.537 -0.147 RESID 26 (E): N 119.677 119.677 120.070 -0.393 RESID 26 (E): C 179.804 179.804 179.421 0.383 RESID 26 (E): CA 59.069 59.069 59.454 -0.385 RESID 26 (E): CB 30.325 30.325 29.552 0.773 RESID 26 (E): H 7.644 7.644 7.974 -0.330 RESID 27 (I): N 123.613 123.613 119.244 4.369 RESID 27 (I): C 177.634 177.634 178.115 -0.481 RESID 27 (I): CA 65.309 65.309 62.808 2.501 RESID 27 (I): CB 37.072 37.072 36.720 0.352 RESID 27 (I): H 8.344 8.344 7.640 0.704 RESID 28 (L): N 120.697 120.697 122.625 -1.928 RESID 28 (L): C 180.620 180.620 178.834 1.786 RESID 28 (L): CA 58.101 58.101 58.170 -0.070 RESID 28 (L): CB 40.746 40.746 41.693 -0.947 RESID 28 (L): H 8.046 8.046 8.199 -0.153 RESID 29 (L): N 121.426 121.426 120.187 1.239 RESID 29 (L): C 178.968 178.968 178.477 0.491 RESID 29 (L): CA 57.670 57.670 57.569 0.101 RESID 29 (L): CB 40.573 40.573 41.334 -0.761 RESID 29 (L): H 7.998 7.998 8.221 -0.223 RESID 30 (A): N 122.447 122.447 121.390 1.057 RESID 30 (A): C 179.804 179.804 179.380 0.424 RESID 30 (A): CA 55.196 55.196 55.262 -0.066 RESID 30 (A): CB 18.104 18.104 18.079 0.025 RESID 30 (A): H 8.380 8.380 8.373 0.007 RESID 31 (H): N 118.656 118.656 119.297 -0.641 RESID 31 (H): C 177.475 177.475 177.406 0.069 RESID 31 (H): CA 61.759 61.759 59.509 2.250 RESID 31 (H): CB 30.619 30.619 30.067 0.552 RESID 31 (H): H 8.760 8.760 8.470 0.290 RESID 32 (R): N 121.135 121.135 118.702 2.433 RESID 32 (R): C 179.366 179.366 178.521 0.845 RESID 32 (R): CA 59.607 59.607 59.224 0.383 RESID 32 (R): CB 28.965 28.965 29.928 -0.963 RESID 32 (R): H 7.926 7.926 7.747 0.179 RESID 33 (R): N 118.219 118.219 118.522 -0.303 RESID 33 (R): C 178.669 178.669 179.004 -0.335 RESID 33 (R): CA 59.148 59.148 59.220 -0.072 RESID 33 (R): CB 29.158 29.158 29.904 -0.746 RESID 33 (R): H 8.302 8.302 7.498 0.804 RESID 34 (F): N 120.989 120.989 117.656 3.333 RESID 34 (F): C 177.435 177.435 177.573 -0.138 RESID 34 (F): CA 61.221 61.221 60.251 0.970 RESID 34 (F): CB 39.549 39.549 38.502 1.047 RESID 34 (F): H 8.675 8.675 8.036 0.639 RESID 35 (C): N 114.283 114.283 118.535 -4.252 RESID 35 (C): C 176.958 176.958 176.900 0.058 RESID 35 (C): CA 63.803 63.803 61.497 2.306 RESID 35 (C): CB 26.616 26.616 26.371 0.245 RESID 35 (C): H 8.147 8.147 7.841 0.306 RESID 36 (E): N 116.615 116.615 119.400 -2.785 RESID 36 (E): C 177.276 177.276 177.607 -0.331 RESID 36 (E): CA 57.886 57.886 58.708 -0.822 RESID 36 (E): CB 28.634 28.634 29.423 -0.789 RESID 36 (E): H 7.237 7.237 7.566 -0.329 RESID 37 (L): N 116.615 116.615 117.278 -0.663 RESID 37 (L): C 176.778 176.778 177.200 -0.422 RESID 37 (L): CA 54.120 54.120 55.796 -1.676 RESID 37 (L): CB 40.759 40.759 42.208 -1.449 RESID 37 (L): H 7.188 7.188 7.331 -0.143 RESID 38 (L): N 119.531 119.531 119.357 0.174 RESID 38 (L): C 174.848 174.848 174.370 0.478 RESID 38 (L): CA 51.753 51.753 51.452 0.301 RESID 38 (L): CB 40.718 40.718 42.725 -2.007 RESID 38 (L): H 7.060 7.060 7.204 -0.144 RESID 40 (Q): C 177.754 177.754 178.261 -0.507 RESID 40 (Q): CA 59.266 59.266 58.986 0.280 RESID 40 (Q): CB 27.840 27.840 28.280 -0.440 RESID 41 (E): N 117.053 117.053 117.742 -0.689 RESID 41 (E): C 177.276 177.276 177.792 -0.516 RESID 41 (E): CA 58.208 58.208 58.229 -0.021 RESID 41 (E): CB 27.906 27.906 29.293 -1.387 RESID 41 (E): H 9.287 9.287 8.561 0.726 RESID 42 (Q): N 119.094 119.094 117.640 1.454 RESID 42 (Q): C 174.171 174.171 176.014 -1.843 RESID 42 (Q): CA 54.765 54.765 54.992 -0.228 RESID 42 (Q): CB 29.269 29.269 28.430 0.839 RESID 42 (Q): H 8.006 8.006 7.620 0.386 RESID 43 (R): N 115.157 115.157 119.258 -4.101 RESID 43 (R): C 176.221 176.221 176.122 0.099 RESID 43 (R): CA 57.132 57.132 57.061 0.071 RESID 43 (R): CB 29.178 29.178 30.454 -1.276 RESID 43 (R): H 7.039 7.039 7.465 -0.426 RESID 44 (S): N 114.720 114.720 115.783 -1.063 RESID 44 (S): C 175.505 175.505 175.964 -0.459 RESID 44 (S): CA 57.532 57.532 58.810 -1.278 RESID 44 (S): CB 63.911 63.911 63.782 0.129 RESID 44 (S): H 7.641 7.641 7.940 -0.299 RESID 45 (V): C 178.271 178.271 177.592 0.679 RESID 45 (V): CA 67.336 67.336 65.330 2.006 RESID 45 (V): CB 30.411 30.411 31.961 -1.550 RESID 46 (E): N 118.365 118.365 118.692 -0.327 RESID 46 (E): C 179.187 179.187 177.813 1.374 RESID 46 (E): CA 59.715 59.715 59.080 0.635 RESID 46 (E): CB 28.212 28.212 29.155 -0.943 RESID 46 (E): H 8.862 8.862 8.653 0.209 RESID 47 (S): N 114.137 114.137 112.972 1.165 RESID 47 (S): C 178.251 178.251 175.625 2.626 RESID 47 (S): CA 61.113 61.113 60.717 0.396 RESID 47 (S): CB 62.543 62.543 64.115 -1.573 RESID 47 (S): H 7.588 7.588 7.587 0.001 RESID 48 (S): N 121.280 121.280 119.252 2.028 RESID 48 (S): C 176.102 176.102 175.740 0.362 RESID 48 (S): CA 61.544 61.544 61.583 -0.039 RESID 48 (S): CB 63.348 63.348 63.402 -0.054 RESID 48 (S): H 8.785 8.785 7.820 0.965 RESID 49 (L): N 120.551 120.551 120.209 0.342 RESID 49 (L): C 177.555 177.555 178.636 -1.081 RESID 49 (L): CA 56.164 56.164 56.678 -0.514 RESID 49 (L): CB 40.180 40.180 42.377 -2.197 RESID 49 (L): H 7.216 7.216 8.170 -0.954 RESID 50 (R): N 116.469 116.469 118.022 -1.553 RESID 50 (R): C 175.942 175.942 175.817 0.125 RESID 50 (R): CA 54.765 54.765 56.318 -1.553 RESID 50 (R): CB 30.681 30.681 30.888 -0.207 RESID 50 (R): H 7.394 7.394 7.906 -0.512 RESID 51 (A): N 123.904 123.904 121.393 2.511 RESID 51 (A): C 176.778 176.778 175.903 0.875 RESID 51 (A): CA 52.291 52.291 51.130 1.161 RESID 51 (A): CB 21.048 21.048 21.004 0.044 RESID 51 (A): H 7.263 7.263 7.595 -0.332 RESID 52 (Q): N 118.073 118.073 119.488 -1.415 RESID 52 (Q): C 175.524 175.524 175.519 0.005 RESID 52 (Q): CA 53.797 53.797 55.124 -1.327 RESID 52 (Q): CB 30.216 30.216 30.292 -0.076 RESID 52 (Q): H 8.283 8.283 8.378 -0.095 RESID 53 (V): N 124.925 124.925 121.183 3.742 RESID 53 (V): C 173.753 173.753 173.954 -0.201 RESID 53 (V): CA 58.854 58.854 58.860 -0.006 RESID 53 (V): CB 33.022 33.022 32.481 0.541 RESID 53 (V): H 9.093 9.093 8.205 0.888 RESID 54 (P): C 178.132 178.132 177.260 0.872 RESID 54 (P): CA 62.171 62.171 63.319 -1.148 RESID 54 (P): CB 32.256 32.256 32.303 -0.047 RESID 55 (F): N 120.406 120.406 122.456 -2.050 RESID 55 (F): C 177.236 177.236 177.017 0.219 RESID 55 (F): CA 57.886 57.886 62.321 -4.435 RESID 55 (F): CB 36.267 36.267 39.560 -3.293 RESID 55 (F): H 7.897 7.897 9.038 -1.141 RESID 56 (E): N 117.636 117.636 117.737 -0.101 RESID 56 (E): C 178.410 178.410 178.266 0.144 RESID 56 (E): CA 60.145 60.145 59.729 0.416 RESID 56 (E): CB 28.377 28.377 28.297 0.080 RESID 56 (E): H 9.202 9.202 8.685 0.517 RESID 57 (Q): N 114.429 114.429 117.215 -2.786 RESID 57 (Q): C 178.012 178.012 178.049 -0.037 RESID 57 (Q): CA 57.347 57.347 58.726 -1.379 RESID 57 (Q): CB 29.353 29.353 28.173 1.180 RESID 57 (Q): H 7.332 7.332 8.455 -1.123 RESID 58 (I): N 120.989 120.989 117.734 3.255 RESID 58 (I): C 177.236 177.236 178.585 -1.349 RESID 58 (I): CA 60.791 60.791 62.039 -1.248 RESID 58 (I): CB 35.292 35.292 36.220 -0.928 RESID 58 (I): H 7.375 7.375 7.686 -0.311 RESID 59 (L): N 116.469 116.469 117.635 -1.166 RESID 59 (L): C 176.360 176.360 176.580 -0.220 RESID 59 (L): CA 56.379 56.379 56.494 -0.115 RESID 59 (L): CB 40.675 40.675 41.701 -1.026 RESID 59 (L): H 8.144 8.144 7.343 0.801 RESID 60 (S): N 110.347 110.347 113.379 -3.032 RESID 60 (S): C 174.708 174.708 175.189 -0.481 RESID 60 (S): CA 58.316 58.316 59.104 -0.788 RESID 60 (S): CB 64.074 64.074 62.853 1.221 RESID 60 (S): H 7.038 7.038 7.381 -0.343 RESID 61 (L): N 124.633 124.633 122.828 1.805 RESID 61 (L): C 176.599 176.599 174.707 1.892 RESID 61 (L): CA 53.689 53.689 52.132 1.558 RESID 61 (L): CB 39.403 39.403 42.659 -3.256 RESID 61 (L): H 7.674 7.674 7.167 0.507 RESID 62 (P): C 178.457 178.457 178.705 -0.248 RESID 62 (P): CA 65.328 65.328 65.307 0.021 RESID 62 (P): CB 30.910 30.910 31.910 -1.000 RESID 63 (E): N 117.198 117.198 118.179 -0.981 RESID 63 (E): C 176.280 176.280 179.225 -2.945 RESID 63 (E): CA 59.694 59.694 59.333 0.361 RESID 63 (E): CB 27.724 27.724 29.185 -1.461 RESID 63 (E): H 10.005 10.005 8.792 1.213 RESID 64 (L): N 115.595 115.595 118.946 -3.351 RESID 64 (L): C 178.197 178.197 179.234 -1.037 RESID 64 (L): CA 54.261 54.261 56.298 -2.037 RESID 64 (L): CB 43.794 43.794 41.620 2.174 RESID 64 (L): H 7.347 7.347 7.913 -0.566 RESID 65 (K): N 119.677 119.677 121.209 -1.532 RESID 65 (K): C 176.891 176.891 177.760 -0.869 RESID 65 (K): CA 59.957 59.957 58.880 1.077 RESID 65 (K): CB 31.530 31.530 32.455 -0.925 RESID 65 (K): H 7.841 7.841 7.559 0.282 RESID 66 (A): C 176.503 176.503 177.151 -0.648 RESID 66 (A): CA 50.826 50.826 53.269 -2.443 RESID 66 (A): CB 18.095 18.095 18.733 -0.638 RESID 67 (N): N 123.467 123.467 117.949 5.518 RESID 67 (N): C 175.955 175.955 173.966 1.989 RESID 67 (N): CA 50.930 50.930 50.586 0.345 RESID 67 (N): CB 40.190 40.190 38.638 1.552 RESID 67 (N): H 7.847 7.847 7.301 0.546 RESID 68 (P): C 176.918 176.918 175.106 1.812 RESID 68 (P): CA 63.893 63.893 63.734 0.159 RESID 68 (P): CB 31.352 31.352 31.712 -0.360 RESID 69 (F): N 116.178 116.178 114.649 1.529 RESID 69 (F): C 176.977 176.977 176.123 0.854 RESID 69 (F): CA 56.917 56.917 56.793 0.124 RESID 69 (F): CB 38.077 38.077 38.296 -0.219 RESID 69 (F): H 9.006 9.006 7.785 1.221 RESID 70 (K): N 119.385 119.385 121.222 -1.837 RESID 70 (K): C 175.982 175.982 177.685 -1.703 RESID 70 (K): CA 60.468 60.468 59.722 0.746 RESID 70 (K): CB 31.026 31.026 32.096 -1.070 RESID 70 (K): H 7.693 7.693 7.916 -0.223 RESID 71 (E): N 120.406 120.406 121.255 -0.849 RESID 71 (E): C 179.007 179.007 178.867 0.140 RESID 71 (E): CA 60.576 60.576 59.510 1.066 RESID 71 (E): CB 28.082 28.082 29.260 -1.178 RESID 71 (E): H 8.549 8.549 8.733 -0.184 RESID 72 (R): N 119.677 119.677 119.178 0.499 RESID 72 (R): C 178.112 178.112 178.902 -0.790 RESID 72 (R): CA 56.487 56.487 59.219 -2.732 RESID 72 (R): CB 28.707 28.707 30.266 -1.559 RESID 72 (R): H 7.495 7.495 8.337 -0.842 RESID 73 (I): N 119.094 119.094 120.975 -1.881 RESID 73 (I): C 177.276 177.276 177.628 -0.352 RESID 73 (I): CA 66.063 66.063 65.537 0.526 RESID 73 (I): CB 37.229 37.229 37.993 -0.764 RESID 73 (I): H 8.535 8.535 8.782 -0.247 RESID 74 (C): N 115.157 115.157 117.228 -2.071 RESID 74 (C): C 174.848 174.848 176.964 -2.116 RESID 74 (C): CA 65.094 65.094 62.569 2.525 RESID 74 (C): CB 24.567 24.567 26.746 -2.179 RESID 74 (C): H 7.235 7.235 7.831 -0.596 RESID 75 (R): N 115.886 115.886 121.269 -5.383 RESID 75 (R): C 178.470 178.470 178.096 0.374 RESID 75 (R): CA 59.499 59.499 59.444 0.055 RESID 75 (R): CB 29.299 29.299 30.086 -0.787 RESID 75 (R): H 7.136 7.136 7.850 -0.714 RESID 76 (V): N 117.198 117.198 117.504 -0.306 RESID 76 (V): C 177.236 177.236 176.988 0.248 RESID 76 (V): CA 64.987 64.987 65.183 -0.196 RESID 76 (V): CB 30.847 30.847 31.847 -1.000 RESID 76 (V): H 8.043 8.043 8.045 -0.002 RESID 77 (F): N 115.595 115.595 117.603 -2.008 RESID 77 (F): C 175.007 175.007 175.929 -0.922 RESID 77 (F): CA 60.468 60.468 59.276 1.192 RESID 77 (F): CB 38.786 38.786 40.322 -1.536 RESID 77 (F): H 7.436 7.436 7.704 -0.268 RESID 78 (S): N 112.533 112.533 113.968 -1.435 RESID 78 (S): C 177.156 177.156 174.007 3.149 RESID 78 (S): CA 58.639 58.639 58.707 -0.068 RESID 78 (S): CB 64.208 64.208 64.637 -0.429 RESID 78 (S): H 7.156 7.156 8.153 -0.997 RESID 79 (T): N 120.551 120.551 117.530 3.021 RESID 79 (T): C 175.763 175.763 173.574 2.189 RESID 79 (T): CA 61.328 61.328 61.168 0.160 RESID 79 (T): CB 68.647 68.647 70.047 -1.400 RESID 79 (T): H 9.267 9.267 8.397 0.870 RESID 80 (S): N 121.280 121.280 122.745 -1.465 RESID 80 (S): C 175.743 175.743 172.901 2.842 RESID 80 (S): CA 56.164 56.164 56.398 -0.234 RESID 80 (S): CB 63.221 63.221 63.561 -0.340 RESID 80 (S): H 8.120 8.120 8.194 -0.074 RESID 81 (P): C 177.654 177.654 176.466 1.188 RESID 81 (P): CA 65.399 65.399 64.150 1.249 RESID 81 (P): CB 31.382 31.382 32.086 -0.704 RESID 82 (A): N 117.927 117.927 120.037 -2.110 RESID 82 (A): C 177.077 177.077 176.446 0.631 RESID 82 (A): CA 51.430 51.430 51.301 0.129 RESID 82 (A): CB 18.023 18.023 19.648 -1.625 RESID 82 (A): H 7.961 7.961 8.156 -0.195 RESID 83 (K): N 115.449 115.449 115.088 0.361 RESID 83 (K): C 175.206 175.206 175.059 0.147 RESID 83 (K): CA 55.841 55.841 56.831 -0.990 RESID 83 (K): CB 29.460 29.460 30.673 -1.213 RESID 83 (K): H 7.984 7.984 8.000 -0.016 RESID 84 (D): N 112.242 112.242 113.963 -1.721 RESID 84 (D): C 175.823 175.823 175.546 0.277 RESID 84 (D): CA 52.291 52.291 54.075 -1.784 RESID 84 (D): CB 40.596 40.596 40.985 -0.389 RESID 84 (D): H 7.670 7.670 8.252 -0.582 RESID 85 (S): N 113.554 113.554 113.403 0.151 RESID 85 (S): C 172.897 172.897 173.036 -0.139 RESID 85 (S): CA 57.132 57.132 56.998 0.134 RESID 85 (S): CB 65.347 65.347 66.259 -0.912 RESID 85 (S): H 7.271 7.271 7.423 -0.152 RESID 86 (L): N 121.426 121.426 121.054 0.372 RESID 86 (L): C 176.400 176.400 175.861 0.539 RESID 86 (L): CA 54.550 54.550 53.979 0.571 RESID 86 (L): CB 44.020 44.020 45.650 -1.630 RESID 86 (L): H 9.179 9.179 8.065 1.114 RESID 87 (S): N 117.927 117.927 117.379 0.548 RESID 87 (S): C 174.808 174.808 175.549 -0.741 RESID 87 (S): CA 56.056 56.056 56.249 -0.194 RESID 87 (S): CB 65.644 65.644 64.778 0.866 RESID 87 (S): H 8.305 8.305 8.931 -0.626 RESID 88 (F): N 122.592 122.592 124.758 -2.166 RESID 88 (F): C 176.798 176.798 176.738 0.060 RESID 88 (F): CA 60.468 60.468 58.876 1.592 RESID 88 (F): CB 37.160 37.160 38.071 -0.911 RESID 88 (F): H 9.850 9.850 8.970 0.880 RESID 89 (E): N 117.782 117.782 120.715 -2.933 RESID 89 (E): C 178.490 178.490 178.413 0.077 RESID 89 (E): CA 60.145 60.145 59.338 0.807 RESID 89 (E): CB 28.048 28.048 28.707 -0.659 RESID 89 (E): H 8.233 8.233 6.941 1.292 RESID 90 (D): N 121.572 121.572 119.589 1.983 RESID 90 (D): C 177.714 177.714 178.781 -1.067 RESID 90 (D): CA 57.025 57.025 57.112 -0.087 RESID 90 (D): CB 41.699 41.699 40.529 1.170 RESID 90 (D): H 7.691 7.691 8.107 -0.416 RESID 91 (F): N 121.135 121.135 120.572 0.563 RESID 91 (F): C 176.460 176.460 177.242 -0.782 RESID 91 (F): CA 60.037 60.037 61.290 -1.253 RESID 91 (F): CB 39.201 39.201 39.300 -0.099 RESID 91 (F): H 8.214 8.214 7.836 0.378 RESID 92 (L): N 118.365 118.365 120.168 -1.803 RESID 92 (L): C 179.187 179.187 178.325 0.862 RESID 92 (L): CA 57.132 57.132 57.947 -0.815 RESID 92 (L): CB 40.276 40.276 41.648 -1.373 RESID 92 (L): H 8.189 8.189 7.908 0.281 RESID 93 (D): N 120.843 120.843 119.751 1.092 RESID 93 (D): C 177.336 177.336 178.760 -1.424 RESID 93 (D): CA 57.240 57.240 57.617 -0.377 RESID 93 (D): CB 39.864 39.864 40.590 -0.726 RESID 93 (D): H 7.640 7.640 7.931 -0.291 RESID 94 (L): N 122.447 122.447 121.513 0.934 RESID 94 (L): C 177.853 177.853 177.856 -0.003 RESID 94 (L): CA 57.563 57.563 57.527 0.036 RESID 94 (L): CB 40.670 40.670 40.880 -0.210 RESID 94 (L): H 7.480 7.480 7.365 0.115 RESID 95 (L): N 116.907 116.907 119.301 -2.394 RESID 95 (L): C 180.923 180.923 178.830 2.093 RESID 95 (L): CA 57.240 57.240 57.780 -0.540 RESID 95 (L): CB 40.328 40.328 41.295 -0.967 RESID 95 (L): H 7.892 7.892 7.512 0.380 RESID 96 (S): N 116.032 116.032 114.746 1.286 RESID 96 (S): C 176.343 176.343 176.919 -0.576 RESID 96 (S): H 8.410 8.410 7.898 0.512 RESID 97 (V): N 119.385 119.385 121.328 -1.943 RESID 97 (V): C 176.280 176.280 177.547 -1.267 RESID 97 (V): CA 65.026 65.026 66.291 -1.265 RESID 97 (V): CB 30.051 30.051 31.646 -1.595 RESID 97 (V): H 7.255 7.255 7.902 -0.647 RESID 98 (F): N 116.761 116.761 116.151 0.610 RESID 98 (F): C 176.206 176.206 175.972 0.234 RESID 98 (F): CA 60.197 60.197 59.024 1.173 RESID 98 (F): CB 38.894 38.894 39.162 -0.268 RESID 98 (F): H 7.151 7.151 7.988 -0.837 RESID 99 (S): N 115.449 115.449 114.934 0.515 RESID 99 (S): C 177.006 177.006 175.087 1.919 RESID 99 (S): CA 58.486 58.486 60.445 -1.959 RESID 99 (S): CB 63.834 63.834 64.197 -0.363 RESID 99 (S): H 7.270 7.270 7.520 -0.250 RESID 100 (D): C 177.042 177.042 177.246 -0.204 RESID 100 (D): CA 56.179 56.179 55.098 1.081 RESID 100 (D): CB 40.236 40.236 42.563 -2.327 RESID 101 (T): N 111.076 111.076 116.597 -5.521 RESID 101 (T): C 174.909 174.909 174.924 -0.015 RESID 101 (T): CA 62.052 62.052 64.631 -2.579 RESID 101 (T): CB 68.486 68.486 68.964 -0.478 RESID 101 (T): H 8.147 8.147 7.907 0.240 RESID 102 (A): N 124.196 124.196 124.275 -0.079 RESID 102 (A): C 176.760 176.760 177.086 -0.326 RESID 102 (A): CA 51.503 51.503 52.111 -0.608 RESID 102 (A): CB 18.292 18.292 17.925 0.367 RESID 102 (A): H 6.801 6.801 7.324 -0.523 RESID 103 (T): N 111.513 111.513 117.103 -5.590 RESID 103 (T): C 173.925 173.925 174.385 -0.460 RESID 103 (T): CA 59.311 59.311 59.254 0.057 RESID 103 (T): CB 67.581 67.581 68.741 -1.160 RESID 103 (T): H 6.254 6.254 7.724 -1.470 RESID 104 (P): C 178.402 178.402 178.633 -0.231 RESID 104 (P): CA 65.134 65.134 66.446 -1.312 RESID 104 (P): CB 30.549 30.549 31.640 -1.091 RESID 105 (D): N 116.469 116.469 116.398 0.071 RESID 105 (D): C 178.059 178.059 178.560 -0.501 RESID 105 (D): CA 56.868 56.868 57.012 -0.144 RESID 105 (D): CB 39.346 39.346 40.352 -1.006 RESID 105 (D): H 8.341 8.341 8.545 -0.204 RESID 106 (I): N 122.738 122.738 120.036 2.702 RESID 106 (I): C 178.111 178.111 178.156 -0.045 RESID 106 (I): CA 63.250 63.250 62.549 0.701 RESID 106 (I): CB 36.749 36.749 36.843 -0.094 RESID 106 (I): H 7.443 7.443 7.436 0.007 RESID 107 (K): N 119.677 119.677 120.842 -1.165 RESID 107 (K): C 178.667 178.667 178.878 -0.211 RESID 107 (K): CA 60.053 60.053 60.745 -0.692 RESID 107 (K): CB 33.061 33.061 32.434 0.626 RESID 107 (K): H 7.599 7.599 8.861 -1.262 RESID 108 (S): N 113.117 113.117 114.666 -1.549 RESID 108 (S): C 175.513 175.513 176.879 -1.366 RESID 108 (S): CA 61.857 61.857 61.952 -0.095 RESID 108 (S): CB 63.068 63.068 62.582 0.486 RESID 108 (S): H 8.470 8.470 8.002 0.468 RESID 109 (H): N 123.175 123.175 123.302 -0.127 RESID 109 (H): C 178.143 178.143 177.760 0.383 RESID 109 (H): CA 59.272 59.272 60.060 -0.788 RESID 109 (H): CB 29.880 29.880 30.159 -0.279 RESID 109 (H): H 7.991 7.991 7.699 0.292 RESID 110 (Y): N 115.595 115.595 118.044 -2.449 RESID 110 (Y): C 177.946 177.946 177.907 0.039 RESID 110 (Y): CA 63.475 63.475 61.090 2.385 RESID 110 (Y): CB 37.757 37.757 37.856 -0.099 RESID 110 (Y): H 8.060 8.060 8.935 -0.875 RESID 111 (A): N 122.009 122.009 122.517 -0.508 RESID 111 (A): C 175.937 175.937 179.109 -3.172 RESID 111 (A): CA 55.194 55.194 55.079 0.115 RESID 111 (A): CB 17.798 17.798 17.923 -0.125 RESID 111 (A): H 8.293 8.293 8.462 -0.169 RESID 112 (F): N 116.615 116.615 120.228 -3.613 RESID 112 (F): C 175.710 175.710 177.275 -1.565 RESID 112 (F): CA 61.706 61.706 61.002 0.704 RESID 112 (F): CB 38.140 38.140 38.782 -0.642 RESID 112 (F): H 7.589 7.589 7.990 -0.401 RESID 113 (R): N 113.262 113.262 118.392 -5.130 RESID 113 (R): C 179.471 179.471 177.927 1.544 RESID 113 (R): CA 58.196 58.196 59.149 -0.953 RESID 113 (R): CB 28.974 28.974 30.125 -1.151 RESID 113 (R): H 7.090 7.090 7.582 -0.492 RESID 114 (I): N 120.843 120.843 118.521 2.322 RESID 114 (I): C 176.198 176.198 177.430 -1.232 RESID 114 (I): CA 64.422 64.422 63.902 0.520 RESID 114 (I): CB 35.688 35.688 38.101 -2.413 RESID 114 (I): H 7.703 7.703 7.958 -0.255 RESID 115 (F): N 117.636 117.636 117.936 -0.300 RESID 115 (F): C 173.157 173.157 176.256 -3.099 RESID 115 (F): CA 54.471 54.471 59.376 -4.905 RESID 115 (F): CB 35.927 35.927 38.768 -2.841 RESID 115 (F): H 7.185 7.185 8.437 -1.252 RESID 116 (D): N 118.365 118.365 118.997 -0.632 RESID 116 (D): C 176.437 176.437 177.813 -1.376 RESID 116 (D): CA 50.861 50.861 53.431 -2.570 RESID 116 (D): CB 37.014 37.014 39.639 -2.625 RESID 116 (D): H 6.856 6.856 7.349 -0.493 RESID 117 (F): N 121.864 121.864 127.673 -5.809 RESID 117 (F): C 176.620 176.620 175.028 1.592 RESID 117 (F): CA 62.410 62.410 60.826 1.584 RESID 117 (F): CB 39.254 39.254 39.362 -0.108 RESID 117 (F): H 7.462 7.462 8.053 -0.591 RESID 118 (D): N 114.866 114.866 115.281 -0.415 RESID 118 (D): C 176.206 176.206 175.944 0.262 RESID 118 (D): CA 52.534 52.534 55.278 -2.744 RESID 118 (D): CB 39.212 39.212 40.704 -1.492 RESID 118 (D): H 8.048 8.048 8.237 -0.189 RESID 119 (D): N 116.761 116.761 116.168 0.593 RESID 119 (D): C 175.386 175.386 175.895 -0.509 RESID 119 (D): CA 56.364 56.364 55.622 0.742 RESID 119 (D): CB 40.075 40.075 39.459 0.616 RESID 119 (D): H 8.144 8.144 7.879 0.265 RESID 120 (D): N 119.094 119.094 117.016 2.078 RESID 120 (D): C 178.404 178.404 177.347 1.057 RESID 120 (D): CA 53.933 53.933 54.973 -1.040 RESID 120 (D): CB 40.928 40.928 41.475 -0.547 RESID 120 (D): H 8.124 8.124 7.899 0.225 RESID 121 (G): N 115.303 115.303 107.793 7.510 RESID 121 (G): C 173.571 173.571 174.214 -0.643 RESID 121 (G): CA 45.172 45.172 45.136 0.036 RESID 121 (G): H 10.971 10.971 8.790 2.181 RESID 122 (T): N 110.930 110.930 118.805 -7.875 RESID 122 (T): C 173.029 173.029 174.185 -1.156 RESID 122 (T): CA 59.944 59.944 63.520 -3.576 RESID 122 (T): CB 72.345 72.345 69.890 2.455 RESID 122 (T): H 7.728 7.728 7.817 -0.089 RESID 123 (L): N 125.508 125.508 123.607 1.901 RESID 123 (L): C 175.815 175.815 175.266 0.549 RESID 123 (L): CA 53.373 53.373 53.451 -0.078 RESID 123 (L): CB 39.905 39.905 45.644 -5.739 RESID 123 (L): H 9.627 9.627 8.168 1.459 RESID 124 (N): N 123.904 123.904 119.449 4.455 RESID 124 (N): CA 49.532 49.532 51.394 -1.862 RESID 124 (N): CB 39.315 39.315 40.528 -1.213 RESID 124 (N): H 8.700 8.700 8.405 0.295 RESID 125 (R): C 178.331 178.331 178.227 0.104 RESID 125 (R): CA 60.901 60.901 60.535 0.366 RESID 125 (R): CB 29.268 29.268 30.002 -0.734 RESID 126 (E): N 120.114 120.114 119.513 0.601 RESID 126 (E): C 179.537 179.537 179.235 0.302 RESID 126 (E): CA 59.291 59.291 59.347 -0.056 RESID 126 (E): CB 27.994 27.994 29.480 -1.486 RESID 126 (E): H 7.679 7.679 8.544 -0.865 RESID 127 (D): N 122.009 122.009 121.014 0.995 RESID 127 (D): C 180.544 180.544 178.667 1.877 RESID 127 (D): CA 58.102 58.102 57.174 0.928 RESID 127 (D): CB 40.578 40.578 40.372 0.206 RESID 127 (D): H 8.242 8.242 8.369 -0.127 RESID 128 (L): C 178.251 178.251 178.975 -0.724 RESID 128 (L): CA 57.114 57.114 58.028 -0.914 RESID 128 (L): CB 41.148 41.148 41.659 -0.511 RESID 129 (S): N 116.324 116.324 113.958 2.366 RESID 129 (S): C 176.599 176.599 176.849 -0.250 RESID 129 (S): CA 61.113 61.113 61.484 -0.371 RESID 129 (S): CB 62.531 62.531 62.624 -0.093 RESID 129 (S): H 8.293 8.293 8.323 -0.030 RESID 130 (R): N 122.155 122.155 121.079 1.076 RESID 130 (R): C 179.087 179.087 178.036 1.051 RESID 130 (R): CA 58.961 58.961 58.471 0.490 RESID 130 (R): CB 27.751 27.751 30.250 -2.499 RESID 130 (R): H 7.590 7.590 7.226 0.364 RESID 131 (L): N 122.447 122.447 121.353 1.094 RESID 131 (L): C 178.570 178.570 178.545 0.025 RESID 131 (L): CA 58.854 58.854 58.233 0.620 RESID 131 (L): CB 41.661 41.661 42.136 -0.475 RESID 131 (L): H 8.307 8.307 7.611 0.696 RESID 132 (V): N 118.802 118.802 114.984 3.818 RESID 132 (V): C 178.948 178.948 177.015 1.933 RESID 132 (V): CA 66.493 66.493 66.477 0.016 RESID 132 (V): CB 30.693 30.693 31.726 -1.033 RESID 132 (V): H 8.438 8.438 8.671 -0.233 RESID 133 (N): N 119.677 119.677 119.473 0.204 RESID 133 (N): C 177.953 177.953 177.532 0.421 RESID 133 (N): CA 55.949 55.949 55.818 0.131 RESID 133 (N): CB 37.883 37.883 37.943 -0.060 RESID 133 (N): H 8.057 8.057 7.694 0.363 RESID 134 (C): N 118.219 118.219 119.198 -0.979 RESID 134 (C): C 176.122 176.122 177.430 -1.308 RESID 134 (C): CA 62.189 62.189 64.153 -1.964 RESID 134 (C): CB 26.929 26.929 27.580 -0.651 RESID 134 (C): H 7.851 7.851 7.801 0.050 RESID 135 (L): N 117.782 117.782 119.037 -1.255 RESID 135 (L): C 178.231 178.231 179.236 -1.005 RESID 135 (L): CA 56.164 56.164 57.374 -1.210 RESID 135 (L): CB 41.312 41.312 41.625 -0.313 RESID 135 (L): H 7.691 7.691 7.856 -0.165 RESID 136 (T): N 109.763 109.763 113.712 -3.949 RESID 136 (T): C 175.724 175.724 175.263 0.461 RESID 136 (T): CA 62.297 62.297 65.502 -3.205 RESID 136 (T): CB 69.800 69.800 69.232 0.568 RESID 136 (T): H 7.785 7.785 7.872 -0.087 RESID 137 (G): N 110.638 110.638 108.390 2.248 RESID 137 (G): C 174.231 174.231 172.383 1.848 RESID 137 (G): CA 45.190 45.190 44.732 0.458 RESID 137 (G): H 7.797 7.797 7.853 -0.056 RESID 138 (E): N 120.260 120.260 124.127 -3.867 RESID 138 (E): C 177.043 177.043 177.857 -0.814 RESID 138 (E): CA 56.487 56.487 57.797 -1.310 RESID 138 (E): CB 29.716 29.716 30.197 -0.481 RESID 138 (E): H 8.239 8.239 7.774 0.465 RESID 139 (G): N 109.909 109.909 112.219 -2.310 RESID 139 (G): C 174.400 174.400 173.378 1.022 RESID 139 (G): CA 45.005 45.005 44.884 0.121 RESID 139 (G): H 8.221 8.221 8.883 -0.662 RESID 141 (D): C 176.480 176.480 176.668 -0.188 RESID 141 (D): CA 54.640 54.640 54.758 -0.117 RESID 141 (D): CB 40.384 40.384 41.119 -0.735 RESID 142 (T): N 112.242 112.242 113.362 -1.120 RESID 142 (T): C 174.251 174.251 174.834 -0.583 RESID 142 (T): CA 61.436 61.436 62.263 -0.827 RESID 142 (T): CB 69.364 69.364 69.285 0.079 RESID 142 (T): H 7.585 7.585 7.722 -0.137 RESID 143 (R): N 123.467 123.467 119.972 3.495 RESID 143 (R): C 176.360 176.360 175.368 0.992 RESID 143 (R): CA 55.734 55.734 57.117 -1.383 RESID 143 (R): CB 29.933 29.933 28.814 1.119 RESID 143 (R): H 7.833 7.833 8.450 -0.617 RESID 144 (L): N 124.342 124.342 122.931 1.411 RESID 144 (L): C 177.614 177.614 175.651 1.963 RESID 144 (L): CA 54.335 54.335 53.218 1.117 RESID 144 (L): CB 42.518 42.518 45.755 -3.237 RESID 144 (L): H 8.377 8.377 8.167 0.210 RESID 145 (S): N 119.385 119.385 116.833 2.552 RESID 145 (S): C 174.748 174.748 174.264 0.484 RESID 145 (S): CA 57.132 57.132 59.708 -2.576 RESID 145 (S): CB 64.882 64.882 63.493 1.389 RESID 145 (S): H 8.935 8.935 8.369 0.566 RESID 147 (S): C 177.296 177.296 176.189 1.107 RESID 147 (S): CA 60.665 60.665 61.079 -0.414 RESID 147 (S): CB 62.108 62.108 62.496 -0.388 RESID 148 (E): N 124.488 124.488 121.220 3.268 RESID 148 (E): C 179.525 179.525 178.695 0.830 RESID 148 (E): CA 58.639 58.639 58.868 -0.229 RESID 148 (E): CB 29.607 29.607 28.934 0.673 RESID 148 (E): H 7.645 7.645 8.430 -0.785 RESID 149 (M): N 120.260 120.260 119.594 0.666 RESID 149 (M): C 177.117 177.117 177.843 -0.726 RESID 149 (M): CA 58.501 58.501 56.956 1.545 RESID 149 (M): CB 31.418 31.418 32.258 -0.840 RESID 149 (M): H 8.630 8.630 8.039 0.591 RESID 150 (K): N 119.239 119.239 120.008 -0.769 RESID 150 (K): C 178.012 178.012 178.791 -0.779 RESID 150 (K): CA 59.607 59.607 59.706 -0.099 RESID 150 (K): CB 31.378 31.378 32.338 -0.960 RESID 150 (K): H 7.733 7.733 7.793 -0.060 RESID 151 (Q): N 116.907 116.907 116.971 -0.064 RESID 151 (Q): C 178.172 178.172 178.493 -0.321 RESID 151 (Q): CA 58.316 58.316 57.499 0.817 RESID 151 (Q): CB 28.107 28.107 28.237 -0.130 RESID 151 (Q): H 7.513 7.513 7.787 -0.274 RESID 152 (L): N 120.989 120.989 122.809 -1.820 RESID 152 (L): C 179.226 179.226 178.587 0.639 RESID 152 (L): CA 58.150 58.150 58.187 -0.037 RESID 152 (L): CB 40.993 40.993 41.713 -0.720 RESID 152 (L): H 7.819 7.819 7.626 0.193 RESID 153 (I): N 119.823 119.823 118.600 1.223 RESID 153 (I): C 177.893 177.893 178.484 -0.591 RESID 153 (I): CA 65.309 65.309 63.767 1.542 RESID 153 (I): CB 36.866 36.866 36.267 0.598 RESID 153 (I): H 8.210 8.210 7.640 0.570 RESID 154 (D): N 120.114 120.114 120.904 -0.790 RESID 154 (D): C 179.605 179.605 178.906 0.699 RESID 154 (D): CA 57.453 57.453 57.551 -0.098 RESID 154 (D): CB 38.949 38.949 39.983 -1.034 RESID 154 (D): H 8.581 8.581 8.008 0.573 RESID 155 (N): N 120.114 120.114 118.544 1.570 RESID 155 (N): C 177.813 177.813 178.029 -0.216 RESID 155 (N): CA 56.164 56.164 55.888 0.276 RESID 155 (N): CB 38.068 38.068 38.319 -0.251 RESID 155 (N): H 8.150 8.150 8.151 -0.001 RESID 156 (I): N 122.301 122.301 120.735 1.566 RESID 156 (I): C 180.182 180.182 177.936 2.246 RESID 156 (I): CA 65.202 65.202 65.482 -0.280 RESID 156 (I): CB 37.516 37.516 37.964 -0.448 RESID 156 (I): H 8.360 8.360 7.781 0.579 RESID 157 (L): N 121.864 121.864 120.564 1.300 RESID 157 (L): C 178.859 178.859 179.304 -0.445 RESID 157 (L): CA 58.101 58.101 58.287 -0.186 RESID 157 (L): CB 40.133 40.133 41.665 -1.532 RESID 157 (L): H 8.283 8.283 8.151 0.132 RESID 158 (E): N 120.843 120.843 119.232 1.611 RESID 158 (E): C 179.062 179.062 179.182 -0.120 RESID 158 (E): CA 59.184 59.184 59.500 -0.316 RESID 158 (E): CB 28.687 28.687 29.481 -0.794 RESID 158 (E): H 8.465 8.465 8.320 0.145 RESID 159 (E): N 114.574 114.574 117.352 -2.778 RESID 159 (E): C 178.090 178.090 178.345 -0.255 RESID 159 (E): CA 57.544 57.544 58.413 -0.869 RESID 159 (E): CB 30.115 30.115 29.707 0.408 RESID 159 (E): H 7.651 7.651 7.713 -0.062 RESID 160 (S): N 110.492 110.492 114.801 -4.309 RESID 160 (S): C 174.309 174.309 174.201 0.108 RESID 160 (S): CA 59.252 59.252 60.504 -1.252 RESID 160 (S): CB 65.311 65.311 63.964 1.347 RESID 160 (S): H 7.670 7.670 8.232 -0.562 RESID 161 (D): N 120.551 120.551 121.023 -0.472 RESID 161 (D): C 177.190 177.190 175.801 1.389 RESID 161 (D): CA 52.417 52.417 54.408 -1.991 RESID 161 (D): CB 38.955 38.955 41.462 -2.507 RESID 161 (D): H 8.437 8.437 8.096 0.341 RESID 162 (I): N 126.820 126.820 120.271 6.549 RESID 162 (I): C 177.878 177.878 176.269 1.609 RESID 162 (I): CA 63.556 63.556 62.898 0.658 RESID 162 (I): CB 37.099 37.099 38.799 -1.700 RESID 162 (I): H 7.588 7.588 8.262 -0.674 RESID 163 (D): N 116.615 116.615 117.720 -1.105 RESID 163 (D): C 176.171 176.171 176.442 -0.271 RESID 163 (D): CA 53.253 53.253 54.813 -1.560 RESID 163 (D): CB 38.780 38.780 40.205 -1.425 RESID 163 (D): H 8.247 8.247 8.324 -0.077 RESID 164 (R): N 115.303 115.303 115.424 -0.121 RESID 164 (R): C 176.086 176.086 175.853 0.233 RESID 164 (R): CA 56.538 56.538 56.902 -0.364 RESID 164 (R): CB 25.527 25.527 28.506 -2.979 RESID 164 (R): H 7.597 7.597 8.168 -0.571 RESID 165 (D): N 120.551 120.551 118.202 2.349 RESID 165 (D): C 177.731 177.731 177.726 0.005 RESID 165 (D): CA 53.636 53.636 55.278 -1.642 RESID 165 (D): CB 40.311 40.311 40.597 -0.286 RESID 165 (D): H 8.603 8.603 8.236 0.367 RESID 166 (G): N 114.283 114.283 107.097 7.186 RESID 166 (G): C 173.220 173.220 173.772 -0.552 RESID 166 (G): CA 44.931 44.931 45.224 -0.293 RESID 166 (G): H 10.434 10.434 8.713 1.721 RESID 167 (T): N 110.201 110.201 111.058 -0.857 RESID 167 (T): C 173.793 173.793 173.083 0.710 RESID 167 (T): CA 59.054 59.054 60.284 -1.230 RESID 167 (T): CB 72.483 72.483 72.395 0.088 RESID 167 (T): H 8.087 8.087 8.473 -0.386 RESID 168 (I): N 124.779 124.779 121.817 2.962 RESID 168 (I): C 175.685 175.685 174.833 0.852 RESID 168 (I): CA 59.077 59.077 60.254 -1.177 RESID 168 (I): CB 38.406 38.406 40.879 -2.473 RESID 168 (I): H 9.275 9.275 8.172 1.103 RESID 169 (N): N 109.180 109.180 125.155 -15.975 RESID 169 (N): C 175.095 175.095 176.477 -1.382 RESID 169 (N): CA 50.952 50.952 51.922 -0.970 RESID 169 (N): CB 38.206 38.206 39.369 -1.163 RESID 169 (N): H 9.154 9.154 8.335 0.819 RESID 170 (L): N 120.697 120.697 118.829 1.868 RESID 170 (L): C 178.160 178.160 177.897 0.263 RESID 170 (L): CA 58.382 58.382 58.219 0.163 RESID 170 (L): CB 40.478 40.478 41.383 -0.905 RESID 170 (L): H 8.162 8.162 8.166 -0.004 RESID 171 (S): N 114.283 114.283 114.486 -0.203 RESID 171 (S): C 178.124 178.124 177.011 1.113 RESID 171 (S): CA 60.901 60.901 61.338 -0.437 RESID 171 (S): CB 62.358 62.358 62.592 -0.234 RESID 171 (S): H 7.812 7.812 8.022 -0.210 RESID 172 (E): N 124.050 124.050 121.703 2.347 RESID 172 (E): C 179.334 179.334 178.885 0.449 RESID 172 (E): CA 58.842 58.842 59.109 -0.268 RESID 172 (E): CB 28.784 28.784 29.698 -0.914 RESID 172 (E): H 8.540 8.540 9.084 -0.544 RESID 173 (F): N 121.864 121.864 121.278 0.586 RESID 173 (F): C 176.340 176.340 177.146 -0.806 RESID 173 (F): CA 61.172 61.172 61.416 -0.244 RESID 173 (F): CB 39.661 39.661 39.425 0.236 RESID 173 (F): H 8.738 8.738 8.677 0.061 RESID 174 (Q): N 117.198 117.198 118.577 -1.379 RESID 174 (Q): C 178.868 178.868 177.915 0.953 RESID 174 (Q): CA 59.069 59.069 59.052 0.017 RESID 174 (Q): CB 27.520 27.520 28.466 -0.946 RESID 174 (Q): H 8.912 8.912 8.343 0.569 RESID 175 (H): N 120.697 120.697 118.710 1.987 RESID 175 (H): C 177.236 177.236 177.993 -0.757 RESID 175 (H): CA 59.715 59.715 58.595 1.120 RESID 175 (H): CB 29.579 29.579 29.899 -0.320 RESID 175 (H): H 8.165 8.165 7.365 0.800 RESID 176 (V): N 117.927 117.927 119.166 -1.239 RESID 176 (V): C 178.749 178.749 178.005 0.744 RESID 176 (V): CA 65.632 65.632 66.330 -0.698 RESID 176 (V): CB 30.616 30.616 31.429 -0.813 RESID 176 (V): H 7.654 7.654 8.119 -0.465 RESID 177 (I): N 117.636 117.636 116.462 1.174 RESID 177 (I): C 178.331 178.331 176.919 1.412 RESID 177 (I): CA 62.512 62.512 63.604 -1.092 RESID 177 (I): CB 35.259 35.259 37.278 -2.019 RESID 177 (I): H 7.540 7.540 7.714 -0.174 RESID 178 (S): C 174.450 174.450 175.669 -1.219 RESID 178 (S): CA 60.450 60.450 58.661 1.789 RESID 178 (S): CB 62.849 62.849 62.811 0.038 RESID 179 (R): N 118.073 118.073 122.087 -4.014 RESID 179 (R): C 176.778 176.778 175.292 1.486 RESID 179 (R): CA 55.196 55.196 56.954 -1.758 RESID 179 (R): CB 29.291 29.291 31.277 -1.986 RESID 179 (R): H 6.975 6.975 7.771 -0.796 RESID 180 (S): N 117.927 117.927 113.271 4.656 RESID 180 (S): CA 55.949 55.949 55.996 -0.047 RESID 180 (S): CB 63.786 63.786 65.350 -1.564 RESID 180 (S): H 7.391 7.391 7.431 -0.040 RESID 183 (F): C 176.466 176.466 177.976 -1.510 RESID 183 (F): CA 57.576 57.576 61.341 -3.765 RESID 183 (F): CB 39.466 39.466 38.619 0.847 RESID 184 (A): N 123.904 123.904 121.312 2.592 RESID 184 (A): CA 55.030 55.030 54.998 0.032 RESID 184 (A): CB 18.190 18.190 18.475 -0.285 RESID 184 (A): H 8.032 8.032 7.706 0.326 RESID 188 (K): C 175.805 175.805 175.821 -0.016 RESID 188 (K): CA 56.150 56.150 59.404 -3.254 RESID 188 (K): CB 31.554 31.554 32.856 -1.302 RESID 189 (I): N 122.155 122.155 117.306 4.849 RESID 189 (I): C 175.725 175.725 174.765 0.960 RESID 189 (I): CA 60.541 60.541 59.579 0.962 RESID 189 (I): CB 37.939 37.939 38.503 -0.564 RESID 189 (I): H 7.940 7.940 8.162 -0.222 RESID 190 (V): N 125.945 125.945 126.408 -0.463 RESID 190 (V): C 174.938 174.938 175.188 -0.250 RESID 190 (V): CA 61.870 61.870 61.216 0.654 RESID 190 (V): CB 31.892 31.892 33.913 -2.021 RESID 190 (V): H 8.076 8.076 8.417 -0.341 N HA C CA CB H RESID 10 (K): ----- ----- 0.907 2.061 -0.312 ----- RESID 11 (E): -0.191 ----- 0.768 1.035 -1.042 1.254 RESID 12 (L): 1.761 ----- -0.131 -0.383 -0.538 -0.563 RESID 13 (L): -0.744 ----- 0.661 -0.040 -0.144 0.653 RESID 14 (A): -0.676 ----- 0.567 -0.110 -0.390 -0.065 RESID 15 (E): -0.308 ----- 0.974 -0.087 -1.145 -0.104 RESID 16 (Y): -0.607 ----- 0.647 -0.483 -0.873 0.779 RESID 17 (Q): 2.656 ----- -0.356 0.625 0.016 0.741 RESID 18 (D): -2.808 ----- 0.366 -1.083 -0.343 -0.167 RESID 19 (L): -2.035 ----- 0.456 0.798 0.950 -1.136 RESID 20 (T): -5.071 ----- -2.574 -2.916 1.037 -0.639 RESID 21 (F): -4.818 ----- -0.152 -2.010 -1.858 -0.302 RESID 22 (L): -0.054 ----- -0.087 0.073 2.284 -0.395 RESID 23 (T): -7.364 ----- 1.243 -1.672 1.193 0.434 RESID 24 (K): 1.542 ----- -0.408 3.107 -2.127 0.327 RESID 25 (Q): -5.088 ----- 0.982 -0.275 -1.377 -0.147 RESID 26 (E): -0.393 ----- 0.383 -0.385 0.773 -0.330 RESID 27 (I): 4.369 ----- -0.481 2.501 0.352 0.704 RESID 28 (L): -1.928 ----- 1.786 -0.070 -0.947 -0.153 RESID 29 (L): 1.239 ----- 0.491 0.101 -0.761 -0.223 RESID 30 (A): 1.057 ----- 0.424 -0.066 0.025 0.007 RESID 31 (H): -0.641 ----- 0.069 2.250 0.552 0.290 RESID 32 (R): 2.433 ----- 0.845 0.383 -0.963 0.179 RESID 33 (R): -0.303 ----- -0.335 -0.072 -0.746 0.804 RESID 34 (F): 3.333 ----- -0.138 0.970 1.047 0.639 RESID 35 (C): -4.252 ----- 0.058 2.306 0.245 0.306 RESID 36 (E): -2.785 ----- -0.331 -0.822 -0.789 -0.329 RESID 37 (L): -0.663 ----- -0.422 -1.676 -1.449 -0.143 RESID 38 (L): 0.174 ----- 0.478 0.301 -2.007 -0.144 RESID 40 (Q): ----- ----- -0.507 0.280 -0.440 ----- RESID 41 (E): -0.689 ----- -0.516 -0.021 -1.387 0.726 RESID 42 (Q): 1.454 ----- -1.843 -0.228 0.839 0.386 RESID 43 (R): -4.101 ----- 0.099 0.071 -1.276 -0.426 RESID 44 (S): -1.063 ----- -0.459 -1.278 0.129 -0.299 RESID 45 (V): ----- ----- 0.679 2.006 -1.550 ----- RESID 46 (E): -0.327 ----- 1.374 0.635 -0.943 0.209 RESID 47 (S): 1.165 ----- 2.626 0.396 -1.573 0.001 RESID 48 (S): 2.028 ----- 0.362 -0.039 -0.054 0.965 RESID 49 (L): 0.342 ----- -1.081 -0.514 -2.197 -0.954 RESID 50 (R): -1.553 ----- 0.125 -1.553 -0.207 -0.512 RESID 51 (A): 2.511 ----- 0.875 1.161 0.044 -0.332 RESID 52 (Q): -1.415 ----- 0.005 -1.327 -0.076 -0.095 RESID 53 (V): 3.742 ----- -0.201 -0.006 0.541 0.888 RESID 54 (P): ----- ----- 0.872 -1.148 -0.047 ----- RESID 55 (F): -2.050 ----- 0.219 -4.435 -3.293 -1.141 RESID 56 (E): -0.101 ----- 0.144 0.416 0.080 0.517 RESID 57 (Q): -2.786 ----- -0.037 -1.379 1.180 -1.123 RESID 58 (I): 3.255 ----- -1.349 -1.248 -0.928 -0.311 RESID 59 (L): -1.166 ----- -0.220 -0.115 -1.026 0.801 RESID 60 (S): -3.032 ----- -0.481 -0.788 1.221 -0.343 RESID 61 (L): 1.805 ----- 1.892 1.558 -3.256 0.507 RESID 62 (P): ----- ----- -0.248 0.021 -1.000 ----- RESID 63 (E): -0.981 ----- -2.945 0.361 -1.461 1.213 RESID 64 (L): -3.351 ----- -1.037 -2.037 2.174 -0.566 RESID 65 (K): -1.532 ----- -0.869 1.077 -0.925 0.282 RESID 66 (A): ----- ----- -0.648 -2.443 -0.638 ----- RESID 67 (N): 5.518 ----- 1.989 0.345 1.552 0.546 RESID 68 (P): ----- ----- 1.812 0.159 -0.360 ----- RESID 69 (F): 1.529 ----- 0.854 0.124 -0.219 1.221 RESID 70 (K): -1.837 ----- -1.703 0.746 -1.070 -0.223 RESID 71 (E): -0.849 ----- 0.140 1.066 -1.178 -0.184 RESID 72 (R): 0.499 ----- -0.790 -2.732 -1.559 -0.842 RESID 73 (I): -1.881 ----- -0.352 0.526 -0.764 -0.247 RESID 74 (C): -2.071 ----- -2.116 2.525 -2.179 -0.596 RESID 75 (R): -5.383 ----- 0.374 0.055 -0.787 -0.714 RESID 76 (V): -0.306 ----- 0.248 -0.196 -1.000 -0.002 RESID 77 (F): -2.008 ----- -0.922 1.192 -1.536 -0.268 RESID 78 (S): -1.435 ----- 3.149 -0.068 -0.429 -0.997 RESID 79 (T): 3.021 ----- 2.189 0.160 -1.400 0.870 RESID 80 (S): -1.465 ----- 2.842 -0.234 -0.340 -0.074 RESID 81 (P): ----- ----- 1.188 1.249 -0.704 ----- RESID 82 (A): -2.110 ----- 0.631 0.129 -1.625 -0.195 RESID 83 (K): 0.361 ----- 0.147 -0.990 -1.213 -0.016 RESID 84 (D): -1.721 ----- 0.277 -1.784 -0.389 -0.582 RESID 85 (S): 0.151 ----- -0.139 0.134 -0.912 -0.152 RESID 86 (L): 0.372 ----- 0.539 0.571 -1.630 1.114 RESID 87 (S): 0.548 ----- -0.741 -0.194 0.866 -0.626 RESID 88 (F): -2.166 ----- 0.060 1.592 -0.911 0.880 RESID 89 (E): -2.933 ----- 0.077 0.807 -0.659 1.292 RESID 90 (D): 1.983 ----- -1.067 -0.087 1.170 -0.416 RESID 91 (F): 0.563 ----- -0.782 -1.253 -0.099 0.378 RESID 92 (L): -1.803 ----- 0.862 -0.815 -1.373 0.281 RESID 93 (D): 1.092 ----- -1.424 -0.377 -0.726 -0.291 RESID 94 (L): 0.934 ----- -0.003 0.036 -0.210 0.115 RESID 95 (L): -2.394 ----- 2.093 -0.540 -0.967 0.380 RESID 96 (S): 1.286 ----- -0.576 ----- ----- 0.512 RESID 97 (V): -1.943 ----- -1.267 -1.265 -1.595 -0.647 RESID 98 (F): 0.610 ----- 0.234 1.173 -0.268 -0.837 RESID 99 (S): 0.515 ----- 1.919 -1.959 -0.363 -0.250 RESID 100 (D): ----- ----- -0.204 1.081 -2.327 ----- RESID 101 (T): -5.521 ----- -0.015 -2.579 -0.478 0.240 RESID 102 (A): -0.079 ----- -0.326 -0.608 0.367 -0.523 RESID 103 (T): -5.590 ----- -0.460 0.057 -1.160 -1.470 RESID 104 (P): ----- ----- -0.231 -1.312 -1.091 ----- RESID 105 (D): 0.071 ----- -0.501 -0.144 -1.006 -0.204 RESID 106 (I): 2.702 ----- -0.045 0.701 -0.094 0.007 RESID 107 (K): -1.165 ----- -0.211 -0.692 0.626 -1.262 RESID 108 (S): -1.549 ----- -1.366 -0.095 0.486 0.468 RESID 109 (H): -0.127 ----- 0.383 -0.788 -0.279 0.292 RESID 110 (Y): -2.449 ----- 0.039 2.385 -0.099 -0.875 RESID 111 (A): -0.508 ----- -3.172 0.115 -0.125 -0.169 RESID 112 (F): -3.613 ----- -1.565 0.704 -0.642 -0.401 RESID 113 (R): -5.130 ----- 1.544 -0.953 -1.151 -0.492 RESID 114 (I): 2.322 ----- -1.232 0.520 -2.413 -0.255 RESID 115 (F): -0.300 ----- -3.099 -4.905 -2.841 -1.252 RESID 116 (D): -0.632 ----- -1.376 -2.570 -2.625 -0.493 RESID 117 (F): -5.809 ----- 1.592 1.584 -0.108 -0.591 RESID 118 (D): -0.415 ----- 0.262 -2.744 -1.492 -0.189 RESID 119 (D): 0.593 ----- -0.509 0.742 0.616 0.265 RESID 120 (D): 2.078 ----- 1.057 -1.040 -0.547 0.225 RESID 121 (G): 7.510 ----- -0.643 0.036 ----- 2.181 RESID 122 (T): -7.875 ----- -1.156 -3.576 2.455 -0.089 RESID 123 (L): 1.901 ----- 0.549 -0.078 -5.739 1.459 RESID 124 (N): 4.455 ----- ----- -1.862 -1.213 0.295 RESID 125 (R): ----- ----- 0.104 0.366 -0.734 ----- RESID 126 (E): 0.601 ----- 0.302 -0.056 -1.486 -0.865 RESID 127 (D): 0.995 ----- 1.877 0.928 0.206 -0.127 RESID 128 (L): ----- ----- -0.724 -0.914 -0.511 ----- RESID 129 (S): 2.366 ----- -0.250 -0.371 -0.093 -0.030 RESID 130 (R): 1.076 ----- 1.051 0.490 -2.499 0.364 RESID 131 (L): 1.094 ----- 0.025 0.620 -0.475 0.696 RESID 132 (V): 3.818 ----- 1.933 0.016 -1.033 -0.233 RESID 133 (N): 0.204 ----- 0.421 0.131 -0.060 0.363 RESID 134 (C): -0.979 ----- -1.308 -1.964 -0.651 0.050 RESID 135 (L): -1.255 ----- -1.005 -1.210 -0.313 -0.165 RESID 136 (T): -3.949 ----- 0.461 -3.205 0.568 -0.087 RESID 137 (G): 2.248 ----- 1.848 0.458 ----- -0.056 RESID 138 (E): -3.867 ----- -0.814 -1.310 -0.481 0.465 RESID 139 (G): -2.310 ----- 1.022 0.121 ----- -0.662 RESID 141 (D): ----- ----- -0.188 -0.117 -0.735 ----- RESID 142 (T): -1.120 ----- -0.583 -0.827 0.079 -0.137 RESID 143 (R): 3.495 ----- 0.992 -1.383 1.119 -0.617 RESID 144 (L): 1.411 ----- 1.963 1.117 -3.237 0.210 RESID 145 (S): 2.552 ----- 0.484 -2.576 1.389 0.566 RESID 147 (S): ----- ----- 1.107 -0.414 -0.388 ----- RESID 148 (E): 3.268 ----- 0.830 -0.229 0.673 -0.785 RESID 149 (M): 0.666 ----- -0.726 1.545 -0.840 0.591 RESID 150 (K): -0.769 ----- -0.779 -0.099 -0.960 -0.060 RESID 151 (Q): -0.064 ----- -0.321 0.817 -0.130 -0.274 RESID 152 (L): -1.820 ----- 0.639 -0.037 -0.720 0.193 RESID 153 (I): 1.223 ----- -0.591 1.542 0.598 0.570 RESID 154 (D): -0.790 ----- 0.699 -0.098 -1.034 0.573 RESID 155 (N): 1.570 ----- -0.216 0.276 -0.251 -0.001 RESID 156 (I): 1.566 ----- 2.246 -0.280 -0.448 0.579 RESID 157 (L): 1.300 ----- -0.445 -0.186 -1.532 0.132 RESID 158 (E): 1.611 ----- -0.120 -0.316 -0.794 0.145 RESID 159 (E): -2.778 ----- -0.255 -0.869 0.408 -0.062 RESID 160 (S): -4.309 ----- 0.108 -1.252 1.347 -0.562 RESID 161 (D): -0.472 ----- 1.389 -1.991 -2.507 0.341 RESID 162 (I): 6.549 ----- 1.609 0.658 -1.700 -0.674 RESID 163 (D): -1.105 ----- -0.271 -1.560 -1.425 -0.077 RESID 164 (R): -0.121 ----- 0.233 -0.364 -2.979 -0.571 RESID 165 (D): 2.349 ----- 0.005 -1.642 -0.286 0.367 RESID 166 (G): 7.186 ----- -0.552 -0.293 ----- 1.721 RESID 167 (T): -0.857 ----- 0.710 -1.230 0.088 -0.386 RESID 168 (I): 2.962 ----- 0.852 -1.177 -2.473 1.103 RESID 169 (N): -15.975 ----- -1.382 -0.970 -1.163 0.819 RESID 170 (L): 1.868 ----- 0.263 0.163 -0.905 -0.004 RESID 171 (S): -0.203 ----- 1.113 -0.437 -0.234 -0.210 RESID 172 (E): 2.347 ----- 0.449 -0.268 -0.914 -0.544 RESID 173 (F): 0.586 ----- -0.806 -0.244 0.236 0.061 RESID 174 (Q): -1.379 ----- 0.953 0.017 -0.946 0.569 RESID 175 (H): 1.987 ----- -0.757 1.120 -0.320 0.800 RESID 176 (V): -1.239 ----- 0.744 -0.698 -0.813 -0.465 RESID 177 (I): 1.174 ----- 1.412 -1.092 -2.019 -0.174 RESID 178 (S): ----- ----- -1.219 1.789 0.038 ----- RESID 179 (R): -4.014 ----- 1.486 -1.758 -1.986 -0.796 RESID 180 (S): 4.656 ----- ----- -0.047 -1.564 -0.040 RESID 183 (F): ----- ----- -1.510 -3.765 0.847 ----- RESID 184 (A): 2.592 ----- ----- 0.032 -0.285 0.326 RESID 188 (K): ----- ----- -0.016 -3.254 -1.302 ----- RESID 189 (I): 4.849 ----- 0.960 0.962 -0.564 -0.222 RESID 190 (V): -0.463 ----- -0.250 0.654 -2.021 -0.341 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 157 Average Difference: 0.288 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 171 Average Difference: -0.100 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 173 Average Difference: 0.273 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 169 Average Difference: 0.638 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 157 Average Difference: -0.007 +/- 0.614 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (S): N 117.053 117.053 119.176 -2.123 RESID 9 (S): C 174.637 174.637 175.353 -0.716 RESID 9 (S): CA 57.078 57.078 57.232 -0.154 RESID 9 (S): CB 64.513 64.513 64.958 -0.445 RESID 9 (S): H 7.690 7.690 8.048 -0.358 RESID 10 (K): C 178.968 178.968 178.364 0.604 RESID 10 (K): CA 59.051 59.051 57.598 1.453 RESID 10 (K): CB 31.337 31.337 31.689 -0.352 RESID 11 (E): N 120.114 120.114 120.035 0.079 RESID 11 (E): C 178.968 178.968 178.237 0.731 RESID 11 (E): CA 59.607 59.607 58.484 1.123 RESID 11 (E): CB 27.967 27.967 29.044 -1.077 RESID 11 (E): H 8.720 8.720 7.474 1.246 RESID 12 (L): N 122.738 122.738 121.302 1.436 RESID 12 (L): C 178.749 178.749 179.015 -0.266 RESID 12 (L): CA 57.025 57.025 57.362 -0.337 RESID 12 (L): CB 41.114 41.114 41.719 -0.606 RESID 12 (L): H 7.613 7.613 8.088 -0.475 RESID 13 (L): N 118.510 118.510 119.385 -0.875 RESID 13 (L): C 178.788 178.788 178.127 0.661 RESID 13 (L): CA 57.670 57.670 57.764 -0.094 RESID 13 (L): CB 41.049 41.049 41.175 -0.126 RESID 13 (L): H 8.252 8.252 7.457 0.795 RESID 14 (A): N 119.968 119.968 120.513 -0.545 RESID 14 (A): C 180.023 180.023 179.586 0.437 RESID 14 (A): CA 54.542 54.542 54.412 0.130 RESID 14 (A): CB 17.430 17.430 17.935 -0.505 RESID 14 (A): H 7.664 7.664 7.616 0.048 RESID 15 (E): N 119.239 119.239 119.726 -0.487 RESID 15 (E): C 179.326 179.326 178.320 1.006 RESID 15 (E): CA 58.639 58.639 58.754 -0.115 RESID 15 (E): CB 28.443 28.443 29.610 -1.167 RESID 15 (E): H 7.501 7.501 7.582 -0.081 RESID 16 (Y): N 117.053 117.053 117.727 -0.674 RESID 16 (Y): C 178.868 178.868 178.060 0.808 RESID 16 (Y): CA 60.037 60.037 60.596 -0.559 RESID 16 (Y): CB 37.352 37.352 38.232 -0.880 RESID 16 (Y): H 8.156 8.156 7.458 0.698 RESID 17 (Q): N 121.718 121.718 118.505 3.213 RESID 17 (Q): C 176.938 176.938 177.332 -0.394 RESID 17 (Q): CA 58.531 58.531 58.353 0.178 RESID 17 (Q): CB 28.512 28.512 28.508 0.004 RESID 17 (Q): H 8.287 8.287 7.604 0.683 RESID 18 (D): N 117.636 117.636 120.553 -2.917 RESID 18 (D): C 177.336 177.336 176.911 0.425 RESID 18 (D): CA 55.593 55.593 56.759 -1.166 RESID 18 (D): CB 40.563 40.563 40.863 -0.300 RESID 18 (D): H 7.448 7.448 7.519 -0.071 RESID 19 (L): N 117.782 117.782 117.757 0.025 RESID 19 (L): C 176.938 176.938 176.600 0.338 RESID 19 (L): CA 55.538 55.538 53.817 1.721 RESID 19 (L): CB 42.930 42.930 42.169 0.761 RESID 19 (L): H 7.444 7.444 8.515 -1.071 RESID 20 (T): N 109.763 109.763 114.716 -4.953 RESID 20 (T): C 173.096 173.096 175.182 -2.086 RESID 20 (T): CA 60.145 60.145 62.890 -2.745 RESID 20 (T): CB 71.461 71.461 70.926 0.535 RESID 20 (T): H 7.348 7.348 7.836 -0.488 RESID 21 (F): N 117.490 117.490 122.349 -4.859 RESID 21 (F): C 175.465 175.465 175.410 0.055 RESID 21 (F): CA 56.810 56.810 59.686 -2.876 RESID 21 (F): CB 37.305 37.305 39.196 -1.891 RESID 21 (F): H 7.686 7.686 7.939 -0.253 RESID 22 (L): N 120.260 120.260 118.613 1.647 RESID 22 (L): C 177.017 177.017 176.375 0.642 RESID 22 (L): CA 54.012 54.012 53.400 0.612 RESID 22 (L): CB 43.157 43.157 44.735 -1.578 RESID 22 (L): H 7.350 7.350 7.588 -0.238 RESID 23 (T): N 111.076 111.076 116.259 -5.183 RESID 23 (T): C 176.002 176.002 175.270 0.732 RESID 23 (T): CA 60.468 60.468 60.732 -0.264 RESID 23 (T): CB 71.212 71.212 70.530 0.682 RESID 23 (T): H 8.666 8.666 8.414 0.252 RESID 24 (K): N 120.260 120.260 118.850 1.410 RESID 24 (K): C 178.231 178.231 178.801 -0.570 RESID 24 (K): CA 60.549 60.549 58.596 1.953 RESID 24 (K): CB 31.418 31.418 32.797 -1.379 RESID 24 (K): H 8.598 8.598 8.355 0.243 RESID 25 (Q): N 116.324 116.324 121.123 -4.799 RESID 25 (Q): C 179.047 179.047 178.085 0.962 RESID 25 (Q): CA 58.961 58.961 58.976 -0.015 RESID 25 (Q): CB 27.273 27.273 28.429 -1.156 RESID 25 (Q): H 8.390 8.390 8.370 0.020 RESID 26 (E): N 119.677 119.677 119.921 -0.244 RESID 26 (E): C 179.804 179.804 179.123 0.681 RESID 26 (E): CA 59.069 59.069 59.980 -0.911 RESID 26 (E): CB 30.325 30.325 29.427 0.898 RESID 26 (E): H 7.644 7.644 7.920 -0.276 RESID 27 (I): N 123.613 123.613 118.260 5.353 RESID 27 (I): C 177.634 177.634 178.696 -1.062 RESID 27 (I): CA 65.309 65.309 63.040 2.269 RESID 27 (I): CB 37.072 37.072 36.655 0.417 RESID 27 (I): H 8.344 8.344 7.490 0.854 RESID 28 (L): N 120.697 120.697 123.460 -2.763 RESID 28 (L): C 180.620 180.620 178.748 1.872 RESID 28 (L): CA 58.101 58.101 58.358 -0.257 RESID 28 (L): CB 40.746 40.746 41.758 -1.012 RESID 28 (L): H 8.046 8.046 7.678 0.368 RESID 29 (L): N 121.426 121.426 120.017 1.409 RESID 29 (L): C 178.968 178.968 178.408 0.560 RESID 29 (L): CA 57.670 57.670 57.413 0.257 RESID 29 (L): CB 40.573 40.573 41.321 -0.748 RESID 29 (L): H 7.998 7.998 8.421 -0.423 RESID 30 (A): N 122.447 122.447 121.786 0.661 RESID 30 (A): C 179.804 179.804 179.338 0.466 RESID 30 (A): CA 55.196 55.196 55.514 -0.319 RESID 30 (A): CB 18.104 18.104 17.892 0.211 RESID 30 (A): H 8.380 8.380 8.385 -0.005 RESID 31 (H): N 118.656 118.656 118.974 -0.318 RESID 31 (H): C 177.475 177.475 177.487 -0.012 RESID 31 (H): CA 61.759 61.759 59.446 2.313 RESID 31 (H): CB 30.619 30.619 30.050 0.569 RESID 31 (H): H 8.760 8.760 8.271 0.489 RESID 32 (R): N 121.135 121.135 118.931 2.204 RESID 32 (R): C 179.366 179.366 178.607 0.759 RESID 32 (R): CA 59.607 59.607 59.236 0.371 RESID 32 (R): CB 28.965 28.965 29.946 -0.981 RESID 32 (R): H 7.926 7.926 7.648 0.278 RESID 33 (R): N 118.219 118.219 118.583 -0.364 RESID 33 (R): C 178.669 178.669 178.953 -0.284 RESID 33 (R): CA 59.148 59.148 59.308 -0.160 RESID 33 (R): CB 29.158 29.158 29.877 -0.719 RESID 33 (R): H 8.302 8.302 7.983 0.319 RESID 34 (F): N 120.989 120.989 117.830 3.159 RESID 34 (F): C 177.435 177.435 177.734 -0.299 RESID 34 (F): CA 61.221 61.221 60.472 0.749 RESID 34 (F): CB 39.549 39.549 38.447 1.102 RESID 34 (F): H 8.675 8.675 8.037 0.638 RESID 35 (C): N 114.283 114.283 118.123 -3.840 RESID 35 (C): C 176.958 176.958 176.133 0.825 RESID 35 (C): CA 63.803 63.803 61.455 2.348 RESID 35 (C): CB 26.616 26.616 26.281 0.335 RESID 35 (C): H 8.147 8.147 7.843 0.304 RESID 36 (E): N 116.615 116.615 118.607 -1.992 RESID 36 (E): C 177.276 177.276 177.722 -0.446 RESID 36 (E): CA 57.886 57.886 58.568 -0.682 RESID 36 (E): CB 28.634 28.634 29.666 -1.032 RESID 36 (E): H 7.237 7.237 7.483 -0.246 RESID 37 (L): N 116.615 116.615 117.690 -1.075 RESID 37 (L): C 176.778 176.778 177.390 -0.612 RESID 37 (L): CA 54.120 54.120 56.073 -1.953 RESID 37 (L): CB 40.759 40.759 42.317 -1.558 RESID 37 (L): H 7.188 7.188 7.300 -0.112 RESID 38 (L): N 119.531 119.531 119.325 0.206 RESID 38 (L): C 174.848 174.848 174.291 0.557 RESID 38 (L): CA 51.753 51.753 51.565 0.188 RESID 38 (L): CB 40.718 40.718 42.742 -2.025 RESID 38 (L): H 7.060 7.060 7.184 -0.124 RESID 40 (Q): C 177.754 177.754 178.270 -0.516 RESID 40 (Q): CA 59.266 59.266 59.063 0.203 RESID 40 (Q): CB 27.840 27.840 28.279 -0.439 RESID 41 (E): N 117.053 117.053 117.706 -0.653 RESID 41 (E): C 177.276 177.276 177.868 -0.592 RESID 41 (E): CA 58.208 58.208 58.239 -0.031 RESID 41 (E): CB 27.906 27.906 29.297 -1.391 RESID 41 (E): H 9.287 9.287 8.550 0.737 RESID 42 (Q): N 119.094 119.094 117.647 1.447 RESID 42 (Q): C 174.171 174.171 176.015 -1.844 RESID 42 (Q): CA 54.765 54.765 54.973 -0.208 RESID 42 (Q): CB 29.269 29.269 28.393 0.876 RESID 42 (Q): H 8.006 8.006 7.749 0.257 RESID 43 (R): N 115.157 115.157 119.314 -4.157 RESID 43 (R): C 176.221 176.221 176.113 0.108 RESID 43 (R): CA 57.132 57.132 57.059 0.073 RESID 43 (R): CB 29.178 29.178 30.448 -1.270 RESID 43 (R): H 7.039 7.039 7.448 -0.409 RESID 44 (S): N 114.720 114.720 115.828 -1.108 RESID 44 (S): C 175.505 175.505 175.965 -0.460 RESID 44 (S): CA 57.532 57.532 58.777 -1.245 RESID 44 (S): CB 63.911 63.911 63.772 0.139 RESID 44 (S): H 7.641 7.641 7.947 -0.306 RESID 45 (V): C 178.271 178.271 177.602 0.669 RESID 45 (V): CA 67.336 67.336 65.340 1.996 RESID 45 (V): CB 30.411 30.411 31.934 -1.523 RESID 46 (E): N 118.365 118.365 118.607 -0.242 RESID 46 (E): C 179.187 179.187 177.704 1.483 RESID 46 (E): CA 59.715 59.715 59.043 0.672 RESID 46 (E): CB 28.212 28.212 29.148 -0.935 RESID 46 (E): H 8.862 8.862 8.647 0.215 RESID 47 (S): N 114.137 114.137 113.162 0.975 RESID 47 (S): C 178.251 178.251 175.774 2.477 RESID 47 (S): CA 61.113 61.113 60.631 0.482 RESID 47 (S): CB 62.543 62.543 64.041 -1.498 RESID 47 (S): H 7.588 7.588 7.611 -0.023 RESID 48 (S): N 121.280 121.280 119.183 2.097 RESID 48 (S): C 176.102 176.102 175.831 0.271 RESID 48 (S): CA 61.544 61.544 61.046 0.498 RESID 48 (S): CB 63.348 63.348 63.265 0.083 RESID 48 (S): H 8.785 8.785 7.857 0.928 RESID 49 (L): N 120.551 120.551 120.509 0.042 RESID 49 (L): C 177.555 177.555 178.819 -1.264 RESID 49 (L): CA 56.164 56.164 56.668 -0.504 RESID 49 (L): CB 40.180 40.180 42.332 -2.152 RESID 49 (L): H 7.216 7.216 8.168 -0.952 RESID 50 (R): N 116.469 116.469 118.013 -1.544 RESID 50 (R): C 175.942 175.942 175.804 0.138 RESID 50 (R): CA 54.765 54.765 56.309 -1.544 RESID 50 (R): CB 30.681 30.681 30.872 -0.191 RESID 50 (R): H 7.394 7.394 7.925 -0.531 RESID 51 (A): N 123.904 123.904 121.410 2.494 RESID 51 (A): C 176.778 176.778 175.916 0.862 RESID 51 (A): CA 52.291 52.291 51.131 1.160 RESID 51 (A): CB 21.048 21.048 20.991 0.057 RESID 51 (A): H 7.263 7.263 7.624 -0.361 RESID 52 (Q): N 118.073 118.073 119.560 -1.487 RESID 52 (Q): C 175.524 175.524 175.524 0.000 RESID 52 (Q): CA 53.797 53.797 55.135 -1.338 RESID 52 (Q): CB 30.216 30.216 30.295 -0.079 RESID 52 (Q): H 8.283 8.283 8.384 -0.101 RESID 53 (V): N 124.925 124.925 121.152 3.773 RESID 53 (V): C 173.753 173.753 173.972 -0.219 RESID 53 (V): CA 58.854 58.854 58.871 -0.017 RESID 53 (V): CB 33.022 33.022 32.459 0.563 RESID 53 (V): H 9.093 9.093 8.343 0.750 RESID 54 (P): C 178.132 178.132 177.255 0.877 RESID 54 (P): CA 62.171 62.171 63.347 -1.176 RESID 54 (P): CB 32.256 32.256 32.291 -0.035 RESID 55 (F): N 120.406 120.406 122.422 -2.016 RESID 55 (F): C 177.236 177.236 177.189 0.047 RESID 55 (F): CA 57.886 57.886 62.161 -4.275 RESID 55 (F): CB 36.267 36.267 39.542 -3.275 RESID 55 (F): H 7.897 7.897 8.998 -1.101 RESID 56 (E): N 117.636 117.636 118.005 -0.369 RESID 56 (E): C 178.410 178.410 178.063 0.347 RESID 56 (E): CA 60.145 60.145 59.594 0.551 RESID 56 (E): CB 28.377 28.377 28.158 0.219 RESID 56 (E): H 9.202 9.202 8.623 0.579 RESID 57 (Q): N 114.429 114.429 117.152 -2.723 RESID 57 (Q): C 178.012 178.012 177.989 0.023 RESID 57 (Q): CA 57.347 57.347 58.681 -1.335 RESID 57 (Q): CB 29.353 29.353 28.157 1.196 RESID 57 (Q): H 7.332 7.332 8.418 -1.086 RESID 58 (I): N 120.989 120.989 117.303 3.686 RESID 58 (I): C 177.236 177.236 178.534 -1.298 RESID 58 (I): CA 60.791 60.791 61.879 -1.088 RESID 58 (I): CB 35.292 35.292 36.201 -0.909 RESID 58 (I): H 7.375 7.375 7.729 -0.354 RESID 59 (L): N 116.469 116.469 117.705 -1.236 RESID 59 (L): C 176.360 176.360 176.502 -0.142 RESID 59 (L): CA 56.379 56.379 56.366 0.013 RESID 59 (L): CB 40.675 40.675 41.684 -1.009 RESID 59 (L): H 8.144 8.144 7.326 0.818 RESID 60 (S): N 110.347 110.347 113.411 -3.064 RESID 60 (S): C 174.708 174.708 175.172 -0.464 RESID 60 (S): CA 58.316 58.316 59.000 -0.684 RESID 60 (S): CB 64.074 64.074 62.827 1.247 RESID 60 (S): H 7.038 7.038 7.357 -0.319 RESID 61 (L): N 124.633 124.633 122.762 1.871 RESID 61 (L): C 176.599 176.599 174.708 1.891 RESID 61 (L): CA 53.689 53.689 52.125 1.564 RESID 61 (L): CB 39.403 39.403 42.697 -3.294 RESID 61 (L): H 7.674 7.674 7.135 0.539 RESID 62 (P): C 178.457 178.457 178.734 -0.277 RESID 62 (P): CA 65.328 65.328 65.379 -0.051 RESID 62 (P): CB 30.910 30.910 31.916 -1.006 RESID 63 (E): N 117.198 117.198 118.092 -0.894 RESID 63 (E): C 176.280 176.280 179.176 -2.896 RESID 63 (E): CA 59.694 59.694 59.319 0.375 RESID 63 (E): CB 27.724 27.724 29.200 -1.476 RESID 63 (E): H 10.005 10.005 8.816 1.189 RESID 64 (L): N 115.595 115.595 118.696 -3.101 RESID 64 (L): C 178.197 178.197 179.241 -1.044 RESID 64 (L): CA 54.261 54.261 56.232 -1.971 RESID 64 (L): CB 43.794 43.794 41.430 2.364 RESID 64 (L): H 7.347 7.347 7.828 -0.481 RESID 65 (K): N 119.677 119.677 121.245 -1.568 RESID 65 (K): C 176.891 176.891 177.829 -0.938 RESID 65 (K): CA 59.957 59.957 58.898 1.059 RESID 65 (K): CB 31.530 31.530 32.460 -0.930 RESID 65 (K): H 7.841 7.841 7.684 0.157 RESID 66 (A): C 176.503 176.503 177.127 -0.624 RESID 66 (A): CA 50.826 50.826 53.289 -2.463 RESID 66 (A): CB 18.095 18.095 18.722 -0.627 RESID 67 (N): N 123.467 123.467 117.942 5.525 RESID 67 (N): C 175.955 175.955 174.100 1.855 RESID 67 (N): CA 50.930 50.930 50.447 0.483 RESID 67 (N): CB 40.190 40.190 38.588 1.602 RESID 67 (N): H 7.847 7.847 7.294 0.553 RESID 68 (P): C 176.918 176.918 175.620 1.298 RESID 68 (P): CA 63.893 63.893 63.945 -0.052 RESID 68 (P): CB 31.352 31.352 31.660 -0.308 RESID 69 (F): N 116.178 116.178 114.471 1.707 RESID 69 (F): C 176.977 176.977 175.987 0.990 RESID 69 (F): CA 56.917 56.917 57.036 -0.119 RESID 69 (F): CB 38.077 38.077 38.236 -0.159 RESID 69 (F): H 9.006 9.006 7.868 1.138 RESID 70 (K): N 119.385 119.385 121.206 -1.821 RESID 70 (K): C 175.982 175.982 177.797 -1.815 RESID 70 (K): CA 60.468 60.468 60.006 0.462 RESID 70 (K): CB 31.026 31.026 31.995 -0.969 RESID 70 (K): H 7.693 7.693 8.112 -0.419 RESID 71 (E): N 120.406 120.406 120.326 0.080 RESID 71 (E): C 179.007 179.007 179.023 -0.016 RESID 71 (E): CA 60.576 60.576 59.558 1.018 RESID 71 (E): CB 28.082 28.082 29.302 -1.220 RESID 71 (E): H 8.549 8.549 8.637 -0.088 RESID 72 (R): N 119.677 119.677 119.358 0.319 RESID 72 (R): C 178.112 178.112 179.055 -0.943 RESID 72 (R): CA 56.487 56.487 59.172 -2.685 RESID 72 (R): CB 28.707 28.707 30.266 -1.559 RESID 72 (R): H 7.495 7.495 7.553 -0.058 RESID 73 (I): N 119.094 119.094 121.150 -2.056 RESID 73 (I): C 177.276 177.276 177.638 -0.362 RESID 73 (I): CA 66.063 66.063 65.576 0.487 RESID 73 (I): CB 37.229 37.229 38.015 -0.786 RESID 73 (I): H 8.535 8.535 8.974 -0.439 RESID 74 (C): N 115.157 115.157 117.304 -2.147 RESID 74 (C): C 174.848 174.848 176.942 -2.094 RESID 74 (C): CA 65.094 65.094 62.233 2.861 RESID 74 (C): CB 24.567 24.567 26.770 -2.203 RESID 74 (C): H 7.235 7.235 7.860 -0.625 RESID 75 (R): N 115.886 115.886 120.954 -5.068 RESID 75 (R): C 178.470 178.470 177.875 0.595 RESID 75 (R): CA 59.499 59.499 59.401 0.098 RESID 75 (R): CB 29.299 29.299 30.117 -0.818 RESID 75 (R): H 7.136 7.136 7.806 -0.670 RESID 76 (V): N 117.198 117.198 116.965 0.233 RESID 76 (V): C 177.236 177.236 177.049 0.187 RESID 76 (V): CA 64.987 64.987 65.156 -0.170 RESID 76 (V): CB 30.847 30.847 31.888 -1.041 RESID 76 (V): H 8.043 8.043 8.021 0.022 RESID 77 (F): N 115.595 115.595 117.578 -1.983 RESID 77 (F): C 175.007 175.007 175.828 -0.821 RESID 77 (F): CA 60.468 60.468 59.270 1.198 RESID 77 (F): CB 38.786 38.786 40.463 -1.677 RESID 77 (F): H 7.436 7.436 7.707 -0.271 RESID 78 (S): N 112.533 112.533 114.045 -1.512 RESID 78 (S): C 177.156 177.156 174.003 3.153 RESID 78 (S): CA 58.639 58.639 58.719 -0.080 RESID 78 (S): CB 64.208 64.208 64.595 -0.387 RESID 78 (S): H 7.156 7.156 8.146 -0.990 RESID 79 (T): N 120.551 120.551 117.814 2.737 RESID 79 (T): C 175.763 175.763 173.743 2.020 RESID 79 (T): CA 61.328 61.328 61.098 0.230 RESID 79 (T): CB 68.647 68.647 69.564 -0.917 RESID 79 (T): H 9.267 9.267 8.358 0.909 RESID 80 (S): N 121.280 121.280 122.911 -1.631 RESID 80 (S): C 175.743 175.743 172.832 2.911 RESID 80 (S): CA 56.164 56.164 56.719 -0.555 RESID 80 (S): CB 63.221 63.221 64.432 -1.211 RESID 80 (S): H 8.120 8.120 8.405 -0.285 RESID 81 (P): C 177.654 177.654 176.563 1.091 RESID 81 (P): CA 65.399 65.399 64.481 0.919 RESID 81 (P): CB 31.382 31.382 31.905 -0.523 RESID 82 (A): N 117.927 117.927 121.022 -3.095 RESID 82 (A): C 177.077 177.077 176.729 0.348 RESID 82 (A): CA 51.430 51.430 51.631 -0.201 RESID 82 (A): CB 18.023 18.023 19.195 -1.172 RESID 82 (A): H 7.961 7.961 8.178 -0.217 RESID 83 (K): N 115.449 115.449 115.081 0.368 RESID 83 (K): C 175.206 175.206 174.981 0.225 RESID 83 (K): CA 55.841 55.841 56.794 -0.953 RESID 83 (K): CB 29.460 29.460 30.647 -1.187 RESID 83 (K): H 7.984 7.984 8.007 -0.023 RESID 84 (D): N 112.242 112.242 114.397 -2.155 RESID 84 (D): C 175.823 175.823 175.851 -0.028 RESID 84 (D): CA 52.291 52.291 54.234 -1.943 RESID 84 (D): CB 40.596 40.596 40.906 -0.310 RESID 84 (D): H 7.670 7.670 8.118 -0.448 RESID 85 (S): N 113.554 113.554 113.135 0.419 RESID 85 (S): C 172.897 172.897 172.896 0.001 RESID 85 (S): CA 57.132 57.132 57.199 -0.067 RESID 85 (S): CB 65.347 65.347 66.130 -0.783 RESID 85 (S): H 7.271 7.271 7.393 -0.122 RESID 86 (L): N 121.426 121.426 121.205 0.221 RESID 86 (L): C 176.400 176.400 176.130 0.270 RESID 86 (L): CA 54.550 54.550 54.167 0.383 RESID 86 (L): CB 44.020 44.020 46.001 -1.980 RESID 86 (L): H 9.179 9.179 8.075 1.104 RESID 87 (S): N 117.927 117.927 117.427 0.500 RESID 87 (S): C 174.808 174.808 175.581 -0.773 RESID 87 (S): CA 56.056 56.056 56.402 -0.346 RESID 87 (S): CB 65.644 65.644 64.548 1.096 RESID 87 (S): H 8.305 8.305 8.740 -0.435 RESID 88 (F): N 122.592 122.592 124.338 -1.746 RESID 88 (F): C 176.798 176.798 176.762 0.036 RESID 88 (F): CA 60.468 60.468 58.893 1.575 RESID 88 (F): CB 37.160 37.160 38.060 -0.900 RESID 88 (F): H 9.850 9.850 8.885 0.965 RESID 89 (E): N 117.782 117.782 120.429 -2.647 RESID 89 (E): C 178.490 178.490 178.566 -0.076 RESID 89 (E): CA 60.145 60.145 59.340 0.805 RESID 89 (E): CB 28.048 28.048 28.547 -0.499 RESID 89 (E): H 8.233 8.233 6.905 1.328 RESID 90 (D): N 121.572 121.572 119.702 1.870 RESID 90 (D): C 177.714 177.714 178.916 -1.202 RESID 90 (D): CA 57.025 57.025 57.073 -0.048 RESID 90 (D): CB 41.699 41.699 40.501 1.198 RESID 90 (D): H 7.691 7.691 8.210 -0.519 RESID 91 (F): N 121.135 121.135 120.477 0.658 RESID 91 (F): C 176.460 176.460 177.325 -0.865 RESID 91 (F): CA 60.037 60.037 61.266 -1.228 RESID 91 (F): CB 39.201 39.201 39.339 -0.138 RESID 91 (F): H 8.214 8.214 7.801 0.413 RESID 92 (L): N 118.365 118.365 120.412 -2.047 RESID 92 (L): C 179.187 179.187 178.331 0.856 RESID 92 (L): CA 57.132 57.132 57.988 -0.856 RESID 92 (L): CB 40.276 40.276 41.678 -1.402 RESID 92 (L): H 8.189 8.189 7.950 0.239 RESID 93 (D): N 120.843 120.843 119.704 1.139 RESID 93 (D): C 177.336 177.336 178.844 -1.508 RESID 93 (D): CA 57.240 57.240 58.121 -0.881 RESID 93 (D): CB 39.864 39.864 40.815 -0.951 RESID 93 (D): H 7.640 7.640 7.828 -0.188 RESID 94 (L): N 122.447 122.447 121.366 1.081 RESID 94 (L): C 177.853 177.853 178.012 -0.159 RESID 94 (L): CA 57.563 57.563 57.695 -0.132 RESID 94 (L): CB 40.670 40.670 41.267 -0.597 RESID 94 (L): H 7.480 7.480 7.377 0.103 RESID 95 (L): N 116.907 116.907 119.513 -2.606 RESID 95 (L): C 180.923 180.923 178.786 2.137 RESID 95 (L): CA 57.240 57.240 57.705 -0.465 RESID 95 (L): CB 40.328 40.328 41.325 -0.997 RESID 95 (L): H 7.892 7.892 7.544 0.348 RESID 96 (S): N 116.032 116.032 114.474 1.558 RESID 96 (S): C 176.343 176.343 176.787 -0.444 RESID 96 (S): H 8.410 8.410 7.910 0.500 RESID 97 (V): N 119.385 119.385 121.377 -1.992 RESID 97 (V): C 176.280 176.280 177.641 -1.361 RESID 97 (V): CA 65.026 65.026 66.266 -1.240 RESID 97 (V): CB 30.051 30.051 31.598 -1.547 RESID 97 (V): H 7.255 7.255 7.632 -0.377 RESID 98 (F): N 116.761 116.761 116.580 0.181 RESID 98 (F): C 176.206 176.206 176.105 0.101 RESID 98 (F): CA 60.197 60.197 59.175 1.022 RESID 98 (F): CB 38.894 38.894 39.101 -0.207 RESID 98 (F): H 7.151 7.151 7.899 -0.748 RESID 99 (S): N 115.449 115.449 114.683 0.766 RESID 99 (S): C 177.006 177.006 174.972 2.034 RESID 99 (S): CA 58.486 58.486 60.314 -1.828 RESID 99 (S): CB 63.834 63.834 64.218 -0.384 RESID 99 (S): H 7.270 7.270 7.343 -0.073 RESID 100 (D): C 177.042 177.042 177.234 -0.192 RESID 100 (D): CA 56.179 56.179 55.056 1.123 RESID 100 (D): CB 40.236 40.236 42.691 -2.455 RESID 101 (T): N 111.076 111.076 116.631 -5.555 RESID 101 (T): C 174.909 174.909 174.943 -0.034 RESID 101 (T): CA 62.052 62.052 64.723 -2.671 RESID 101 (T): CB 68.486 68.486 68.935 -0.449 RESID 101 (T): H 8.147 8.147 7.761 0.386 RESID 102 (A): N 124.196 124.196 124.273 -0.077 RESID 102 (A): C 176.760 176.760 177.120 -0.360 RESID 102 (A): CA 51.503 51.503 52.023 -0.520 RESID 102 (A): CB 18.292 18.292 17.881 0.411 RESID 102 (A): H 6.801 6.801 7.318 -0.517 RESID 103 (T): N 111.513 111.513 117.246 -5.733 RESID 103 (T): C 173.925 173.925 174.308 -0.383 RESID 103 (T): CA 59.311 59.311 59.446 -0.135 RESID 103 (T): CB 67.581 67.581 68.705 -1.124 RESID 103 (T): H 6.254 6.254 7.787 -1.533 RESID 104 (P): C 178.402 178.402 178.588 -0.186 RESID 104 (P): CA 65.134 65.134 66.418 -1.284 RESID 104 (P): CB 30.549 30.549 31.646 -1.097 RESID 105 (D): N 116.469 116.469 116.040 0.429 RESID 105 (D): C 178.059 178.059 178.453 -0.394 RESID 105 (D): CA 56.868 56.868 57.270 -0.402 RESID 105 (D): CB 39.346 39.346 40.270 -0.924 RESID 105 (D): H 8.341 8.341 8.670 -0.329 RESID 106 (I): N 122.738 122.738 118.948 3.790 RESID 106 (I): C 178.111 178.111 178.198 -0.087 RESID 106 (I): CA 63.250 63.250 61.473 1.777 RESID 106 (I): CB 36.749 36.749 36.645 0.103 RESID 106 (I): H 7.443 7.443 7.521 -0.078 RESID 107 (K): N 119.677 119.677 122.277 -2.600 RESID 107 (K): C 178.667 178.667 178.985 -0.318 RESID 107 (K): CA 60.053 60.053 60.755 -0.702 RESID 107 (K): CB 33.061 33.061 32.532 0.529 RESID 107 (K): H 7.599 7.599 8.757 -1.158 RESID 108 (S): N 113.117 113.117 115.218 -2.101 RESID 108 (S): C 175.513 175.513 176.805 -1.292 RESID 108 (S): CA 61.857 61.857 61.917 -0.060 RESID 108 (S): CB 63.068 63.068 62.839 0.229 RESID 108 (S): H 8.470 8.470 8.066 0.404 RESID 109 (H): N 123.175 123.175 123.728 -0.553 RESID 109 (H): C 178.143 178.143 177.645 0.498 RESID 109 (H): CA 59.272 59.272 60.594 -1.322 RESID 109 (H): CB 29.880 29.880 30.141 -0.261 RESID 109 (H): H 7.991 7.991 7.779 0.212 RESID 110 (Y): N 115.595 115.595 117.900 -2.305 RESID 110 (Y): C 177.946 177.946 177.864 0.082 RESID 110 (Y): CA 63.475 63.475 61.239 2.236 RESID 110 (Y): CB 37.757 37.757 37.886 -0.129 RESID 110 (Y): H 8.060 8.060 8.380 -0.320 RESID 111 (A): N 122.009 122.009 122.511 -0.502 RESID 111 (A): C 175.937 175.937 179.162 -3.225 RESID 111 (A): CA 55.194 55.194 55.160 0.034 RESID 111 (A): CB 17.798 17.798 17.994 -0.196 RESID 111 (A): H 8.293 8.293 7.958 0.335 RESID 112 (F): N 116.615 116.615 120.118 -3.503 RESID 112 (F): C 175.710 175.710 177.229 -1.519 RESID 112 (F): CA 61.706 61.706 60.916 0.790 RESID 112 (F): CB 38.140 38.140 38.655 -0.515 RESID 112 (F): H 7.589 7.589 8.077 -0.488 RESID 113 (R): N 113.262 113.262 118.483 -5.221 RESID 113 (R): C 179.471 179.471 178.309 1.162 RESID 113 (R): CA 58.196 58.196 59.209 -1.013 RESID 113 (R): CB 28.974 28.974 30.008 -1.034 RESID 113 (R): H 7.090 7.090 7.608 -0.518 RESID 114 (I): N 120.843 120.843 118.625 2.218 RESID 114 (I): C 176.198 176.198 177.446 -1.248 RESID 114 (I): CA 64.422 64.422 64.010 0.412 RESID 114 (I): CB 35.688 35.688 38.220 -2.532 RESID 114 (I): H 7.703 7.703 8.021 -0.318 RESID 115 (F): N 117.636 117.636 118.046 -0.410 RESID 115 (F): C 173.157 173.157 176.313 -3.156 RESID 115 (F): CA 54.471 54.471 59.502 -5.032 RESID 115 (F): CB 35.927 35.927 38.757 -2.830 RESID 115 (F): H 7.185 7.185 8.483 -1.298 RESID 116 (D): N 118.365 118.365 119.002 -0.637 RESID 116 (D): C 176.437 176.437 177.727 -1.290 RESID 116 (D): CA 50.861 50.861 53.366 -2.505 RESID 116 (D): CB 37.014 37.014 39.596 -2.582 RESID 116 (D): H 6.856 6.856 7.395 -0.539 RESID 117 (F): N 121.864 121.864 127.684 -5.820 RESID 117 (F): C 176.620 176.620 175.224 1.396 RESID 117 (F): CA 62.410 62.410 61.120 1.290 RESID 117 (F): CB 39.254 39.254 39.445 -0.191 RESID 117 (F): H 7.462 7.462 8.043 -0.581 RESID 118 (D): N 114.866 114.866 115.462 -0.596 RESID 118 (D): C 176.206 176.206 176.044 0.162 RESID 118 (D): CA 52.534 52.534 55.324 -2.790 RESID 118 (D): CB 39.212 39.212 40.606 -1.394 RESID 118 (D): H 8.048 8.048 8.254 -0.206 RESID 119 (D): N 116.761 116.761 116.296 0.465 RESID 119 (D): C 175.386 175.386 175.964 -0.578 RESID 119 (D): CA 56.364 56.364 55.646 0.718 RESID 119 (D): CB 40.075 40.075 39.508 0.567 RESID 119 (D): H 8.144 8.144 8.002 0.142 RESID 120 (D): N 119.094 119.094 117.436 1.658 RESID 120 (D): C 178.404 178.404 177.368 1.036 RESID 120 (D): CA 53.933 53.933 54.999 -1.066 RESID 120 (D): CB 40.928 40.928 41.716 -0.788 RESID 120 (D): H 8.124 8.124 8.424 -0.300 RESID 121 (G): N 115.303 115.303 107.922 7.381 RESID 121 (G): C 173.571 173.571 174.268 -0.697 RESID 121 (G): CA 45.172 45.172 45.188 -0.016 RESID 121 (G): H 10.971 10.971 8.911 2.060 RESID 122 (T): N 110.930 110.930 118.795 -7.865 RESID 122 (T): C 173.029 173.029 174.074 -1.045 RESID 122 (T): CA 59.944 59.944 63.223 -3.279 RESID 122 (T): CB 72.345 72.345 70.060 2.285 RESID 122 (T): H 7.728 7.728 8.201 -0.473 RESID 123 (L): N 125.508 125.508 123.795 1.713 RESID 123 (L): C 175.815 175.815 175.599 0.216 RESID 123 (L): CA 53.373 53.373 53.358 0.015 RESID 123 (L): CB 39.905 39.905 45.790 -5.885 RESID 123 (L): H 9.627 9.627 8.240 1.387 RESID 124 (N): N 123.904 123.904 120.361 3.543 RESID 124 (N): CA 49.532 49.532 50.791 -1.259 RESID 124 (N): CB 39.315 39.315 40.387 -1.072 RESID 124 (N): H 8.700 8.700 8.322 0.378 RESID 125 (R): C 178.331 178.331 178.522 -0.191 RESID 125 (R): CA 60.901 60.901 60.700 0.201 RESID 125 (R): CB 29.268 29.268 30.022 -0.754 RESID 126 (E): N 120.114 120.114 119.635 0.479 RESID 126 (E): C 179.537 179.537 179.016 0.521 RESID 126 (E): CA 59.291 59.291 59.518 -0.227 RESID 126 (E): CB 27.994 27.994 29.330 -1.336 RESID 126 (E): H 7.679 7.679 8.543 -0.864 RESID 127 (D): N 122.009 122.009 121.009 1.000 RESID 127 (D): C 180.544 180.544 178.689 1.855 RESID 127 (D): CA 58.102 58.102 57.354 0.748 RESID 127 (D): CB 40.578 40.578 40.327 0.251 RESID 127 (D): H 8.242 8.242 9.142 -0.900 RESID 128 (L): C 178.251 178.251 179.004 -0.753 RESID 128 (L): CA 57.114 57.114 57.814 -0.700 RESID 128 (L): CB 41.148 41.148 41.686 -0.538 RESID 129 (S): N 116.324 116.324 114.705 1.619 RESID 129 (S): C 176.599 176.599 177.214 -0.615 RESID 129 (S): CA 61.113 61.113 61.255 -0.143 RESID 129 (S): CB 62.531 62.531 62.415 0.116 RESID 129 (S): H 8.293 8.293 8.304 -0.011 RESID 130 (R): N 122.155 122.155 121.810 0.345 RESID 130 (R): C 179.087 179.087 178.395 0.692 RESID 130 (R): CA 58.961 58.961 58.816 0.145 RESID 130 (R): CB 27.751 27.751 30.216 -2.465 RESID 130 (R): H 7.590 7.590 7.627 -0.037 RESID 131 (L): N 122.447 122.447 121.672 0.775 RESID 131 (L): C 178.570 178.570 178.550 0.020 RESID 131 (L): CA 58.854 58.854 58.252 0.602 RESID 131 (L): CB 41.661 41.661 42.061 -0.400 RESID 131 (L): H 8.307 8.307 7.562 0.745 RESID 132 (V): N 118.802 118.802 115.449 3.353 RESID 132 (V): C 178.948 178.948 177.182 1.766 RESID 132 (V): CA 66.493 66.493 66.714 -0.221 RESID 132 (V): CB 30.693 30.693 31.705 -1.012 RESID 132 (V): H 8.438 8.438 8.487 -0.049 RESID 133 (N): N 119.677 119.677 119.542 0.135 RESID 133 (N): C 177.953 177.953 177.591 0.362 RESID 133 (N): CA 55.949 55.949 55.750 0.199 RESID 133 (N): CB 37.883 37.883 37.927 -0.044 RESID 133 (N): H 8.057 8.057 7.666 0.391 RESID 134 (C): N 118.219 118.219 119.197 -0.978 RESID 134 (C): C 176.122 176.122 177.439 -1.317 RESID 134 (C): CA 62.189 62.189 64.462 -2.273 RESID 134 (C): CB 26.929 26.929 27.445 -0.516 RESID 134 (C): H 7.851 7.851 8.094 -0.243 RESID 135 (L): N 117.782 117.782 119.045 -1.263 RESID 135 (L): C 178.231 178.231 179.269 -1.038 RESID 135 (L): CA 56.164 56.164 57.403 -1.238 RESID 135 (L): CB 41.312 41.312 41.618 -0.306 RESID 135 (L): H 7.691 7.691 7.861 -0.170 RESID 136 (T): N 109.763 109.763 113.689 -3.926 RESID 136 (T): C 175.724 175.724 175.291 0.433 RESID 136 (T): CA 62.297 62.297 65.492 -3.195 RESID 136 (T): CB 69.800 69.800 69.237 0.562 RESID 136 (T): H 7.785 7.785 7.908 -0.123 RESID 137 (G): N 110.638 110.638 108.441 2.197 RESID 137 (G): C 174.231 174.231 172.398 1.833 RESID 137 (G): CA 45.190 45.190 44.738 0.452 RESID 137 (G): H 7.797 7.797 7.875 -0.078 RESID 138 (E): N 120.260 120.260 122.799 -2.539 RESID 138 (E): C 177.043 177.043 177.828 -0.785 RESID 138 (E): CA 56.487 56.487 57.435 -0.948 RESID 138 (E): CB 29.716 29.716 30.032 -0.316 RESID 138 (E): H 8.239 8.239 7.774 0.465 RESID 139 (G): N 109.909 109.909 112.392 -2.483 RESID 139 (G): C 174.400 174.400 173.210 1.190 RESID 139 (G): CA 45.005 45.005 44.926 0.079 RESID 139 (G): H 8.221 8.221 8.770 -0.549 RESID 141 (D): C 176.480 176.480 176.686 -0.206 RESID 141 (D): CA 54.640 54.640 54.832 -0.192 RESID 141 (D): CB 40.384 40.384 41.105 -0.721 RESID 142 (T): N 112.242 112.242 113.299 -1.057 RESID 142 (T): C 174.251 174.251 174.829 -0.578 RESID 142 (T): CA 61.436 61.436 62.258 -0.822 RESID 142 (T): CB 69.364 69.364 69.284 0.080 RESID 142 (T): H 7.585 7.585 7.719 -0.134 RESID 143 (R): N 123.467 123.467 119.850 3.617 RESID 143 (R): C 176.360 176.360 175.054 1.306 RESID 143 (R): CA 55.734 55.734 57.078 -1.344 RESID 143 (R): CB 29.933 29.933 28.555 1.378 RESID 143 (R): H 7.833 7.833 8.533 -0.700 RESID 144 (L): N 124.342 124.342 122.871 1.471 RESID 144 (L): C 177.614 177.614 175.494 2.120 RESID 144 (L): CA 54.335 54.335 53.107 1.228 RESID 144 (L): CB 42.518 42.518 45.860 -3.342 RESID 144 (L): H 8.377 8.377 8.146 0.231 RESID 145 (S): N 119.385 119.385 117.362 2.023 RESID 145 (S): C 174.748 174.748 173.483 1.265 RESID 145 (S): CA 57.132 57.132 59.529 -2.397 RESID 145 (S): CB 64.882 64.882 63.632 1.250 RESID 145 (S): H 8.935 8.935 8.544 0.391 RESID 147 (S): C 177.296 177.296 176.228 1.068 RESID 147 (S): CA 60.665 60.665 61.108 -0.443 RESID 147 (S): CB 62.108 62.108 62.412 -0.304 RESID 148 (E): N 124.488 124.488 121.271 3.217 RESID 148 (E): C 179.525 179.525 178.755 0.770 RESID 148 (E): CA 58.639 58.639 58.875 -0.236 RESID 148 (E): CB 29.607 29.607 28.941 0.666 RESID 148 (E): H 7.645 7.645 8.438 -0.792 RESID 149 (M): N 120.260 120.260 119.703 0.557 RESID 149 (M): C 177.117 177.117 177.855 -0.738 RESID 149 (M): CA 58.501 58.501 56.852 1.649 RESID 149 (M): CB 31.418 31.418 32.242 -0.824 RESID 149 (M): H 8.630 8.630 8.075 0.555 RESID 150 (K): N 119.239 119.239 120.062 -0.823 RESID 150 (K): C 178.012 178.012 178.817 -0.805 RESID 150 (K): CA 59.607 59.607 59.706 -0.099 RESID 150 (K): CB 31.378 31.378 32.316 -0.938 RESID 150 (K): H 7.733 7.733 8.061 -0.328 RESID 151 (Q): N 116.907 116.907 117.252 -0.345 RESID 151 (Q): C 178.172 178.172 178.592 -0.420 RESID 151 (Q): CA 58.316 58.316 57.662 0.654 RESID 151 (Q): CB 28.107 28.107 28.344 -0.237 RESID 151 (Q): H 7.513 7.513 7.719 -0.206 RESID 152 (L): N 120.989 120.989 122.673 -1.684 RESID 152 (L): C 179.226 179.226 178.629 0.597 RESID 152 (L): CA 58.150 58.150 58.182 -0.032 RESID 152 (L): CB 40.993 40.993 41.666 -0.673 RESID 152 (L): H 7.819 7.819 7.608 0.211 RESID 153 (I): N 119.823 119.823 118.569 1.254 RESID 153 (I): C 177.893 177.893 178.443 -0.550 RESID 153 (I): CA 65.309 65.309 63.778 1.531 RESID 153 (I): CB 36.866 36.866 36.216 0.650 RESID 153 (I): H 8.210 8.210 7.623 0.587 RESID 154 (D): N 120.114 120.114 120.975 -0.861 RESID 154 (D): C 179.605 179.605 178.966 0.639 RESID 154 (D): CA 57.453 57.453 57.552 -0.099 RESID 154 (D): CB 38.949 38.949 39.979 -1.030 RESID 154 (D): H 8.581 8.581 7.990 0.591 RESID 155 (N): N 120.114 120.114 118.532 1.582 RESID 155 (N): C 177.813 177.813 177.972 -0.159 RESID 155 (N): CA 56.164 56.164 55.871 0.293 RESID 155 (N): CB 38.068 38.068 38.341 -0.273 RESID 155 (N): H 8.150 8.150 8.185 -0.035 RESID 156 (I): N 122.301 122.301 121.062 1.239 RESID 156 (I): C 180.182 180.182 178.005 2.177 RESID 156 (I): CA 65.202 65.202 65.647 -0.445 RESID 156 (I): CB 37.516 37.516 37.953 -0.437 RESID 156 (I): H 8.360 8.360 7.846 0.514 RESID 157 (L): N 121.864 121.864 120.353 1.511 RESID 157 (L): C 178.859 178.859 179.304 -0.445 RESID 157 (L): CA 58.101 58.101 58.206 -0.105 RESID 157 (L): CB 40.133 40.133 41.579 -1.446 RESID 157 (L): H 8.283 8.283 8.290 -0.007 RESID 158 (E): N 120.843 120.843 119.191 1.652 RESID 158 (E): C 179.062 179.062 179.352 -0.290 RESID 158 (E): CA 59.184 59.184 59.357 -0.173 RESID 158 (E): CB 28.687 28.687 29.639 -0.952 RESID 158 (E): H 8.465 8.465 8.236 0.229 RESID 159 (E): N 114.574 114.574 117.694 -3.120 RESID 159 (E): C 178.090 178.090 177.689 0.401 RESID 159 (E): CA 57.544 57.544 58.360 -0.816 RESID 159 (E): CB 30.115 30.115 29.731 0.384 RESID 159 (E): H 7.651 7.651 8.226 -0.575 RESID 160 (S): N 110.492 110.492 113.007 -2.515 RESID 160 (S): C 174.309 174.309 174.581 -0.272 RESID 160 (S): CA 59.252 59.252 59.873 -0.621 RESID 160 (S): CB 65.311 65.311 64.186 1.125 RESID 160 (S): H 7.670 7.670 8.050 -0.380 RESID 161 (D): N 120.551 120.551 121.167 -0.616 RESID 161 (D): C 177.190 177.190 176.042 1.148 RESID 161 (D): CA 52.417 52.417 54.387 -1.970 RESID 161 (D): CB 38.955 38.955 41.603 -2.648 RESID 161 (D): H 8.437 8.437 8.054 0.383 RESID 162 (I): N 126.820 126.820 122.183 4.637 RESID 162 (I): C 177.878 177.878 175.959 1.919 RESID 162 (I): CA 63.556 63.556 62.998 0.557 RESID 162 (I): CB 37.099 37.099 38.831 -1.732 RESID 162 (I): H 7.588 7.588 8.306 -0.718 RESID 163 (D): N 116.615 116.615 118.996 -2.381 RESID 163 (D): C 176.171 176.171 176.575 -0.404 RESID 163 (D): CA 53.253 53.253 54.995 -1.742 RESID 163 (D): CB 38.780 38.780 40.050 -1.270 RESID 163 (D): H 8.247 8.247 8.208 0.039 RESID 164 (R): N 115.303 115.303 115.670 -0.367 RESID 164 (R): C 176.086 176.086 175.836 0.250 RESID 164 (R): CA 56.538 56.538 56.866 -0.328 RESID 164 (R): CB 25.527 25.527 28.540 -3.013 RESID 164 (R): H 7.597 7.597 8.242 -0.645 RESID 165 (D): N 120.551 120.551 118.705 1.846 RESID 165 (D): C 177.731 177.731 177.694 0.037 RESID 165 (D): CA 53.636 53.636 55.361 -1.725 RESID 165 (D): CB 40.311 40.311 40.525 -0.214 RESID 165 (D): H 8.603 8.603 7.995 0.608 RESID 166 (G): N 114.283 114.283 106.583 7.700 RESID 166 (G): C 173.220 173.220 173.670 -0.450 RESID 166 (G): CA 44.931 44.931 45.238 -0.307 RESID 166 (G): H 10.434 10.434 8.625 1.809 RESID 167 (T): N 110.201 110.201 110.576 -0.375 RESID 167 (T): C 173.793 173.793 173.062 0.731 RESID 167 (T): CA 59.054 59.054 60.241 -1.187 RESID 167 (T): CB 72.483 72.483 72.301 0.182 RESID 167 (T): H 8.087 8.087 8.399 -0.312 RESID 168 (I): N 124.779 124.779 122.604 2.175 RESID 168 (I): C 175.685 175.685 174.901 0.784 RESID 168 (I): CA 59.077 59.077 60.273 -1.196 RESID 168 (I): CB 38.406 38.406 41.249 -2.843 RESID 168 (I): H 9.275 9.275 8.175 1.100 RESID 169 (N): N 109.180 109.180 124.258 -15.078 RESID 169 (N): C 175.095 175.095 176.232 -1.137 RESID 169 (N): CA 50.952 50.952 51.579 -0.627 RESID 169 (N): CB 38.206 38.206 39.561 -1.355 RESID 169 (N): H 9.154 9.154 8.207 0.947 RESID 170 (L): N 120.697 120.697 120.131 0.566 RESID 170 (L): C 178.160 178.160 178.269 -0.109 RESID 170 (L): CA 58.382 58.382 58.275 0.107 RESID 170 (L): CB 40.478 40.478 41.334 -0.856 RESID 170 (L): H 8.162 8.162 8.410 -0.248 RESID 171 (S): N 114.283 114.283 114.272 0.011 RESID 171 (S): C 178.124 178.124 177.159 0.965 RESID 171 (S): CA 60.901 60.901 61.395 -0.494 RESID 171 (S): CB 62.358 62.358 62.545 -0.187 RESID 171 (S): H 7.812 7.812 8.081 -0.269 RESID 172 (E): N 124.050 124.050 121.443 2.607 RESID 172 (E): C 179.334 179.334 178.911 0.423 RESID 172 (E): CA 58.842 58.842 58.860 -0.018 RESID 172 (E): CB 28.784 28.784 29.608 -0.824 RESID 172 (E): H 8.540 8.540 9.199 -0.659 RESID 173 (F): N 121.864 121.864 121.522 0.342 RESID 173 (F): C 176.340 176.340 177.108 -0.768 RESID 173 (F): CA 61.172 61.172 61.361 -0.189 RESID 173 (F): CB 39.661 39.661 39.336 0.325 RESID 173 (F): H 8.738 8.738 8.339 0.399 RESID 174 (Q): N 117.198 117.198 118.609 -1.411 RESID 174 (Q): C 178.868 178.868 177.762 1.106 RESID 174 (Q): CA 59.069 59.069 59.191 -0.122 RESID 174 (Q): CB 27.520 27.520 28.659 -1.139 RESID 174 (Q): H 8.912 8.912 8.244 0.668 RESID 175 (H): N 120.697 120.697 118.725 1.972 RESID 175 (H): C 177.236 177.236 178.231 -0.995 RESID 175 (H): CA 59.715 59.715 59.531 0.184 RESID 175 (H): CB 29.579 29.579 29.819 -0.240 RESID 175 (H): H 8.165 8.165 7.670 0.495 RESID 176 (V): N 117.927 117.927 119.848 -1.921 RESID 176 (V): C 178.749 178.749 178.366 0.383 RESID 176 (V): CA 65.632 65.632 66.286 -0.654 RESID 176 (V): CB 30.616 30.616 31.387 -0.771 RESID 176 (V): H 7.654 7.654 8.072 -0.418 RESID 177 (I): N 117.636 117.636 117.955 -0.319 RESID 177 (I): C 178.331 178.331 176.129 2.202 RESID 177 (I): CA 62.512 62.512 64.007 -1.495 RESID 177 (I): CB 35.259 35.259 37.000 -1.741 RESID 177 (I): H 7.540 7.540 7.807 -0.267 RESID 178 (S): C 174.450 174.450 174.599 -0.149 RESID 178 (S): CA 60.450 60.450 57.569 2.881 RESID 178 (S): CB 62.849 62.849 62.793 0.056 RESID 179 (R): N 118.073 118.073 121.893 -3.820 RESID 179 (R): C 176.778 176.778 175.549 1.229 RESID 179 (R): CA 55.196 55.196 57.173 -1.977 RESID 179 (R): CB 29.291 29.291 31.719 -2.428 RESID 179 (R): H 6.975 6.975 7.273 -0.298 RESID 180 (S): N 117.927 117.927 113.632 4.295 RESID 180 (S): CA 55.949 55.949 56.023 -0.073 RESID 180 (S): CB 63.786 63.786 65.301 -1.515 RESID 180 (S): H 7.391 7.391 7.540 -0.149 RESID 183 (F): C 176.466 176.466 177.953 -1.487 RESID 183 (F): CA 57.576 57.576 61.199 -3.623 RESID 183 (F): CB 39.466 39.466 38.475 0.991 RESID 184 (A): N 123.904 123.904 121.363 2.541 RESID 184 (A): CA 55.030 55.030 54.991 0.039 RESID 184 (A): CB 18.190 18.190 18.461 -0.271 RESID 184 (A): H 8.032 8.032 7.725 0.307 RESID 188 (K): C 175.805 175.805 175.893 -0.088 RESID 188 (K): CA 56.150 56.150 59.293 -3.143 RESID 188 (K): CB 31.554 31.554 32.875 -1.321 RESID 189 (I): N 122.155 122.155 117.080 5.075 RESID 189 (I): C 175.725 175.725 174.957 0.768 RESID 189 (I): CA 60.541 60.541 59.623 0.918 RESID 189 (I): CB 37.939 37.939 38.565 -0.625 RESID 189 (I): H 7.940 7.940 8.086 -0.146 RESID 190 (V): N 125.945 125.945 126.038 -0.093 RESID 190 (V): C 174.938 174.938 175.148 -0.210 RESID 190 (V): CA 61.870 61.870 61.736 0.134 RESID 190 (V): CB 31.892 31.892 33.645 -1.753 RESID 190 (V): H 8.076 8.076 8.343 -0.267 N HA C CA CB H RESID 10 (K): ----- ----- 0.604 1.453 -0.352 ----- RESID 11 (E): 0.079 ----- 0.731 1.123 -1.077 1.246 RESID 12 (L): 1.436 ----- -0.266 -0.337 -0.606 -0.475 RESID 13 (L): -0.875 ----- 0.661 -0.094 -0.126 0.795 RESID 14 (A): -0.545 ----- 0.437 0.130 -0.505 0.048 RESID 15 (E): -0.487 ----- 1.006 -0.115 -1.167 -0.081 RESID 16 (Y): -0.674 ----- 0.808 -0.559 -0.880 0.698 RESID 17 (Q): 3.213 ----- -0.394 0.178 0.004 0.683 RESID 18 (D): -2.917 ----- 0.425 -1.166 -0.300 -0.071 RESID 19 (L): 0.025 ----- 0.338 1.721 0.761 -1.071 RESID 20 (T): -4.953 ----- -2.086 -2.745 0.535 -0.488 RESID 21 (F): -4.859 ----- 0.055 -2.876 -1.891 -0.253 RESID 22 (L): 1.647 ----- 0.642 0.612 -1.578 -0.238 RESID 23 (T): -5.183 ----- 0.732 -0.264 0.682 0.252 RESID 24 (K): 1.410 ----- -0.570 1.953 -1.379 0.243 RESID 25 (Q): -4.799 ----- 0.962 -0.015 -1.156 0.020 RESID 26 (E): -0.244 ----- 0.681 -0.911 0.898 -0.276 RESID 27 (I): 5.353 ----- -1.062 2.269 0.417 0.854 RESID 28 (L): -2.763 ----- 1.872 -0.257 -1.012 0.368 RESID 29 (L): 1.409 ----- 0.560 0.257 -0.748 -0.423 RESID 30 (A): 0.661 ----- 0.466 -0.319 0.211 -0.005 RESID 31 (H): -0.318 ----- -0.012 2.313 0.569 0.489 RESID 32 (R): 2.204 ----- 0.759 0.371 -0.981 0.278 RESID 33 (R): -0.364 ----- -0.284 -0.160 -0.719 0.319 RESID 34 (F): 3.159 ----- -0.299 0.749 1.102 0.638 RESID 35 (C): -3.840 ----- 0.825 2.348 0.335 0.304 RESID 36 (E): -1.992 ----- -0.446 -0.682 -1.032 -0.246 RESID 37 (L): -1.075 ----- -0.612 -1.953 -1.558 -0.112 RESID 38 (L): 0.206 ----- 0.557 0.188 -2.025 -0.124 RESID 40 (Q): ----- ----- -0.516 0.203 -0.439 ----- RESID 41 (E): -0.653 ----- -0.592 -0.031 -1.391 0.737 RESID 42 (Q): 1.447 ----- -1.844 -0.208 0.876 0.257 RESID 43 (R): -4.157 ----- 0.108 0.073 -1.270 -0.409 RESID 44 (S): -1.108 ----- -0.460 -1.245 0.139 -0.306 RESID 45 (V): ----- ----- 0.669 1.996 -1.523 ----- RESID 46 (E): -0.242 ----- 1.483 0.672 -0.935 0.215 RESID 47 (S): 0.975 ----- 2.477 0.482 -1.498 -0.023 RESID 48 (S): 2.097 ----- 0.271 0.498 0.083 0.928 RESID 49 (L): 0.042 ----- -1.264 -0.504 -2.152 -0.952 RESID 50 (R): -1.544 ----- 0.138 -1.544 -0.191 -0.531 RESID 51 (A): 2.494 ----- 0.862 1.160 0.057 -0.361 RESID 52 (Q): -1.487 ----- 0.000 -1.338 -0.079 -0.101 RESID 53 (V): 3.773 ----- -0.219 -0.017 0.563 0.750 RESID 54 (P): ----- ----- 0.877 -1.176 -0.035 ----- RESID 55 (F): -2.016 ----- 0.047 -4.275 -3.275 -1.101 RESID 56 (E): -0.369 ----- 0.347 0.551 0.219 0.579 RESID 57 (Q): -2.723 ----- 0.023 -1.335 1.196 -1.086 RESID 58 (I): 3.686 ----- -1.298 -1.088 -0.909 -0.354 RESID 59 (L): -1.236 ----- -0.142 0.013 -1.009 0.818 RESID 60 (S): -3.064 ----- -0.464 -0.684 1.247 -0.319 RESID 61 (L): 1.871 ----- 1.891 1.564 -3.294 0.539 RESID 62 (P): ----- ----- -0.277 -0.051 -1.006 ----- RESID 63 (E): -0.894 ----- -2.896 0.375 -1.476 1.189 RESID 64 (L): -3.101 ----- -1.044 -1.971 2.364 -0.481 RESID 65 (K): -1.568 ----- -0.938 1.059 -0.930 0.157 RESID 66 (A): ----- ----- -0.624 -2.463 -0.627 ----- RESID 67 (N): 5.525 ----- 1.855 0.483 1.602 0.553 RESID 68 (P): ----- ----- 1.298 -0.052 -0.308 ----- RESID 69 (F): 1.707 ----- 0.990 -0.119 -0.159 1.138 RESID 70 (K): -1.821 ----- -1.815 0.462 -0.969 -0.419 RESID 71 (E): 0.080 ----- -0.016 1.018 -1.220 -0.088 RESID 72 (R): 0.319 ----- -0.943 -2.685 -1.559 -0.058 RESID 73 (I): -2.056 ----- -0.362 0.487 -0.786 -0.439 RESID 74 (C): -2.147 ----- -2.094 2.861 -2.203 -0.625 RESID 75 (R): -5.068 ----- 0.595 0.098 -0.818 -0.670 RESID 76 (V): 0.233 ----- 0.187 -0.170 -1.041 0.022 RESID 77 (F): -1.983 ----- -0.821 1.198 -1.677 -0.271 RESID 78 (S): -1.512 ----- 3.153 -0.080 -0.387 -0.990 RESID 79 (T): 2.737 ----- 2.020 0.230 -0.917 0.909 RESID 80 (S): -1.631 ----- 2.911 -0.555 -1.211 -0.285 RESID 81 (P): ----- ----- 1.091 0.919 -0.523 ----- RESID 82 (A): -3.095 ----- 0.348 -0.201 -1.172 -0.217 RESID 83 (K): 0.368 ----- 0.225 -0.953 -1.187 -0.023 RESID 84 (D): -2.155 ----- -0.028 -1.943 -0.310 -0.448 RESID 85 (S): 0.419 ----- 0.001 -0.067 -0.783 -0.122 RESID 86 (L): 0.221 ----- 0.270 0.383 -1.980 1.104 RESID 87 (S): 0.500 ----- -0.773 -0.346 1.096 -0.435 RESID 88 (F): -1.746 ----- 0.036 1.575 -0.900 0.965 RESID 89 (E): -2.647 ----- -0.076 0.805 -0.499 1.328 RESID 90 (D): 1.870 ----- -1.202 -0.048 1.198 -0.519 RESID 91 (F): 0.658 ----- -0.865 -1.228 -0.138 0.413 RESID 92 (L): -2.047 ----- 0.856 -0.856 -1.402 0.239 RESID 93 (D): 1.139 ----- -1.508 -0.881 -0.951 -0.188 RESID 94 (L): 1.081 ----- -0.159 -0.132 -0.597 0.103 RESID 95 (L): -2.606 ----- 2.137 -0.465 -0.997 0.348 RESID 96 (S): 1.558 ----- -0.444 ----- ----- 0.500 RESID 97 (V): -1.992 ----- -1.361 -1.240 -1.547 -0.377 RESID 98 (F): 0.181 ----- 0.101 1.022 -0.207 -0.748 RESID 99 (S): 0.766 ----- 2.034 -1.828 -0.384 -0.073 RESID 100 (D): ----- ----- -0.192 1.123 -2.455 ----- RESID 101 (T): -5.555 ----- -0.034 -2.671 -0.449 0.386 RESID 102 (A): -0.077 ----- -0.360 -0.520 0.411 -0.517 RESID 103 (T): -5.733 ----- -0.383 -0.135 -1.124 -1.533 RESID 104 (P): ----- ----- -0.186 -1.284 -1.097 ----- RESID 105 (D): 0.429 ----- -0.394 -0.402 -0.924 -0.329 RESID 106 (I): 3.790 ----- -0.087 1.777 0.103 -0.078 RESID 107 (K): -2.600 ----- -0.318 -0.702 0.529 -1.158 RESID 108 (S): -2.101 ----- -1.292 -0.060 0.229 0.404 RESID 109 (H): -0.553 ----- 0.498 -1.322 -0.261 0.212 RESID 110 (Y): -2.305 ----- 0.082 2.236 -0.129 -0.320 RESID 111 (A): -0.502 ----- -3.225 0.034 -0.196 0.335 RESID 112 (F): -3.503 ----- -1.519 0.790 -0.515 -0.488 RESID 113 (R): -5.221 ----- 1.162 -1.013 -1.034 -0.518 RESID 114 (I): 2.218 ----- -1.248 0.412 -2.532 -0.318 RESID 115 (F): -0.410 ----- -3.156 -5.032 -2.830 -1.298 RESID 116 (D): -0.637 ----- -1.290 -2.505 -2.582 -0.539 RESID 117 (F): -5.820 ----- 1.396 1.290 -0.191 -0.581 RESID 118 (D): -0.596 ----- 0.162 -2.790 -1.394 -0.206 RESID 119 (D): 0.465 ----- -0.578 0.718 0.567 0.142 RESID 120 (D): 1.658 ----- 1.036 -1.066 -0.788 -0.300 RESID 121 (G): 7.381 ----- -0.697 -0.016 ----- 2.060 RESID 122 (T): -7.865 ----- -1.045 -3.279 2.285 -0.473 RESID 123 (L): 1.713 ----- 0.216 0.015 -5.885 1.387 RESID 124 (N): 3.543 ----- ----- -1.259 -1.072 0.378 RESID 125 (R): ----- ----- -0.191 0.201 -0.754 ----- RESID 126 (E): 0.479 ----- 0.521 -0.227 -1.336 -0.864 RESID 127 (D): 1.000 ----- 1.855 0.748 0.251 -0.900 RESID 128 (L): ----- ----- -0.753 -0.700 -0.538 ----- RESID 129 (S): 1.619 ----- -0.615 -0.143 0.116 -0.011 RESID 130 (R): 0.345 ----- 0.692 0.145 -2.465 -0.037 RESID 131 (L): 0.775 ----- 0.020 0.602 -0.400 0.745 RESID 132 (V): 3.353 ----- 1.766 -0.221 -1.012 -0.049 RESID 133 (N): 0.135 ----- 0.362 0.199 -0.044 0.391 RESID 134 (C): -0.978 ----- -1.317 -2.273 -0.516 -0.243 RESID 135 (L): -1.263 ----- -1.038 -1.238 -0.306 -0.170 RESID 136 (T): -3.926 ----- 0.433 -3.195 0.562 -0.123 RESID 137 (G): 2.197 ----- 1.833 0.452 ----- -0.078 RESID 138 (E): -2.539 ----- -0.785 -0.948 -0.316 0.465 RESID 139 (G): -2.483 ----- 1.190 0.079 ----- -0.549 RESID 141 (D): ----- ----- -0.206 -0.192 -0.721 ----- RESID 142 (T): -1.057 ----- -0.578 -0.822 0.080 -0.134 RESID 143 (R): 3.617 ----- 1.306 -1.344 1.378 -0.700 RESID 144 (L): 1.471 ----- 2.120 1.228 -3.342 0.231 RESID 145 (S): 2.023 ----- 1.265 -2.397 1.250 0.391 RESID 147 (S): ----- ----- 1.068 -0.443 -0.304 ----- RESID 148 (E): 3.217 ----- 0.770 -0.236 0.666 -0.792 RESID 149 (M): 0.557 ----- -0.738 1.649 -0.824 0.555 RESID 150 (K): -0.823 ----- -0.805 -0.099 -0.938 -0.328 RESID 151 (Q): -0.345 ----- -0.420 0.654 -0.237 -0.206 RESID 152 (L): -1.684 ----- 0.597 -0.032 -0.673 0.211 RESID 153 (I): 1.254 ----- -0.550 1.531 0.650 0.587 RESID 154 (D): -0.861 ----- 0.639 -0.099 -1.030 0.591 RESID 155 (N): 1.582 ----- -0.159 0.293 -0.273 -0.035 RESID 156 (I): 1.239 ----- 2.177 -0.445 -0.437 0.514 RESID 157 (L): 1.511 ----- -0.445 -0.105 -1.446 -0.007 RESID 158 (E): 1.652 ----- -0.290 -0.173 -0.952 0.229 RESID 159 (E): -3.120 ----- 0.401 -0.816 0.384 -0.575 RESID 160 (S): -2.515 ----- -0.272 -0.621 1.125 -0.380 RESID 161 (D): -0.616 ----- 1.148 -1.970 -2.648 0.383 RESID 162 (I): 4.637 ----- 1.919 0.557 -1.732 -0.718 RESID 163 (D): -2.381 ----- -0.404 -1.742 -1.270 0.039 RESID 164 (R): -0.367 ----- 0.250 -0.328 -3.013 -0.645 RESID 165 (D): 1.846 ----- 0.037 -1.725 -0.214 0.608 RESID 166 (G): 7.700 ----- -0.450 -0.307 ----- 1.809 RESID 167 (T): -0.375 ----- 0.731 -1.187 0.182 -0.312 RESID 168 (I): 2.175 ----- 0.784 -1.196 -2.843 1.100 RESID 169 (N): -15.078 ----- -1.137 -0.627 -1.355 0.947 RESID 170 (L): 0.566 ----- -0.109 0.107 -0.856 -0.248 RESID 171 (S): 0.011 ----- 0.965 -0.494 -0.187 -0.269 RESID 172 (E): 2.607 ----- 0.423 -0.018 -0.824 -0.659 RESID 173 (F): 0.342 ----- -0.768 -0.189 0.325 0.399 RESID 174 (Q): -1.411 ----- 1.106 -0.122 -1.139 0.668 RESID 175 (H): 1.972 ----- -0.995 0.184 -0.240 0.495 RESID 176 (V): -1.921 ----- 0.383 -0.654 -0.771 -0.418 RESID 177 (I): -0.319 ----- 2.202 -1.495 -1.741 -0.267 RESID 178 (S): ----- ----- -0.149 2.881 0.056 ----- RESID 179 (R): -3.820 ----- 1.229 -1.977 -2.428 -0.298 RESID 180 (S): 4.295 ----- ----- -0.073 -1.515 -0.149 RESID 183 (F): ----- ----- -1.487 -3.623 0.991 ----- RESID 184 (A): 2.541 ----- ----- 0.039 -0.271 0.307 RESID 188 (K): ----- ----- -0.088 -3.143 -1.321 ----- RESID 189 (I): 5.075 ----- 0.768 0.918 -0.625 -0.146 RESID 190 (V): -0.093 ----- -0.210 0.134 -1.753 -0.267 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 157 Average Difference: 0.297 +/- 2.840 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 171 Average Difference: -0.089 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 173 Average Difference: 0.285 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 169 Average Difference: 0.658 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 157 Average Difference: -0.010 +/- 0.603 ppm